Menaquinone-7

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₄₆H₆₄O₂

Molecular Weight

649.0 g/mol

InChI Key

RAKQPZMEYJZGPI-LJWNYQGCSA-N

1 2D Structure

Menaquinone-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methylnaphthalene-1,4-dione

2.1.2 InChI

InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+

2.1.3 InChI Key

RAKQPZMEYJZGPI-LJWNYQGCSA-N

2.1.4 Canonical SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

2.1.5 Isomeric SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

2.2 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₄₆H₆₄O₂
Molecular Weight	649.0 g/mol
XLogP3	14.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	20
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	34.1 A^2
Heavy Atom Count	48
Formal Charge	0
Complexity	1310
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	6
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1