CAS 94956-98-6

1 2D Structure

CAS 94956-98-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methoxy-2-prop-2-enylbenzaldehyde

2.1.2 InChI

InChI=1S/C11H12O2/c1-3-5-10-9(8-12)6-4-7-11(10)13-2/h3-4,6-8H,1,5H2,2H3

2.1.3 InChI Key

OQOUDZFBMYRNCD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=CC(=C1CC=C)C=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 94956-98-6

2. Benzaldehyde, 3-methoxy-2-(2-propenyl)-

3. 3-methoxy-2-prop-2-enylbenzaldehyde

4. Schembl4984877

5. Dtxsid80457194

6. Amy27753

7. Zinc38312375

8. Ac-30206

9. Db-089745

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₂O₂
Molecular Weight	176.21 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	176.083729621 g/mol
Monoisotopic Mass	176.083729621 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	177
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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