2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate

C12H18O3 — CID 11195176

IUPAC2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)[C@@H]1CCC(C)=C[C@@H]1O
InChIInChI=1S/C12H18O3/c1-8-4-5-11(12(14)6-8)9(2)7-15-10(3)13/h6,11-12,14H,2,4-5,7H2,1,3H3/t11-,12-/m0/s1
InChIKeyBNZVOQBRWCOGCH-RYUDHWBXSA-N
MW210.27 g/mol
LogP1.82
Rot. Bonds3

About 2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate

2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate (PubChem CID 11195176) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate
PubChem CID11195176
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)[C@@H]1CCC(C)=C[C@@H]1O
InChIInChI=1S/C12H18O3/c1-8-4-5-11(12(14)6-8)9(2)7-15-10(3)13/h6,11-12,14H,2,4-5,7H2,1,3H3/t11-,12-/m0/s1
InChIKeyBNZVOQBRWCOGCH-RYUDHWBXSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Carvyl acetate
CID 7335
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Carvyl acetate, (1S,5R)-
CID 81505
Carvyl acetate, (1S,5S)-
CID 81544
(-)-Carvyl acetate
CID 11964245
[(1E,3S,4R,7E,12R)-3-acetyloxy-12-hydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
CID 44480983
[(1E,3S,4R,7E,10E,12R)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 44481241
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-trans)-
CID 6951358
[(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate
CID 16681370
[(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate
CID 16681371
[(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate
CID 25180127
(4E,6R,8S,9S)-6-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
CID 155567648

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate?
The IUPAC name of 2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate (CID 11195176) is 2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate.
What is the SMILES notation for 2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate?
The canonical SMILES for 2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate is C=C(COC(C)=O)[C@@H]1CCC(C)=C[C@@H]1O.
What is the InChIKey of 2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate?
The InChIKey is BNZVOQBRWCOGCH-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-4-5-11(12(14)6-8)9(2)7-15-10(3)13/h6,11-12,14H,2,4-5,7H2,1,3H3/t11-,12-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate?
2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate has a molecular weight of 210.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate is sourced from PubChem (CID 11195176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).