CAS 959973-63-8

1 2D Structure

CAS 959973-63-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(phenylmethoxymethyl)cyclopent-3-en-1-ol

2.1.2 InChI

InChI=1S/C13H16O2/c14-13-8-4-7-12(13)10-15-9-11-5-2-1-3-6-11/h1-7,12-14H,8-10H2

2.1.3 InChI Key

WACMQXMZXZTKIV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C=CC(C1O)COCC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2-((benzyloxy)methyl)cyclopent-3-enol

2. 2-(phenylmethoxymethyl)cyclopent-3-en-1-ol

3. 959973-63-8

4. (1s, 2r)-2-(benzyloxymethyl)-1-hydroxy-3-cyclopentene

5. Mfcd09263486

6. Akos032947312

7. Sy111013

8. Ft-0773876

9. (1s,2r)-2-[(benzyloxy)methyl]-3-cyclopentenol

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₆O₂
Molecular Weight	204.26 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	204.115029749 g/mol
Monoisotopic Mass	204.115029749 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	207
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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