2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate

C12H18O3 — CID 134864093

IUPAC2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)[C@@H]1CC=C(C)[C@H](O)C1
InChIInChI=1S/C12H18O3/c1-8-4-5-11(6-12(8)14)9(2)7-15-10(3)13/h4,11-12,14H,2,5-7H2,1,3H3/t11-,12-/m1/s1
InChIKeyBSUGZFDKEQENDX-VXGBXAGGSA-N
MW210.27 g/mol
LogP1.82
Rot. Bonds3

About 2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate

2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate (PubChem CID 134864093) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate.

Molecular Properties

Compound Name2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate
PubChem CID134864093
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate
SMILESC=C(COC(C)=O)[C@@H]1CC=C(C)[C@H](O)C1
InChIInChI=1S/C12H18O3/c1-8-4-5-11(6-12(8)14)9(2)7-15-10(3)13/h4,11-12,14H,2,5-7H2,1,3H3/t11-,12-/m1/s1
InChIKeyBSUGZFDKEQENDX-VXGBXAGGSA-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'}

Analyze 2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate?
The IUPAC name of 2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate (CID 134864093) is 2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate.
What is the SMILES notation for 2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate?
The canonical SMILES for 2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate is C=C(COC(C)=O)[C@@H]1CC=C(C)[C@H](O)C1.
What is the InChIKey of 2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate?
The InChIKey is BSUGZFDKEQENDX-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-4-5-11(6-12(8)14)9(2)7-15-10(3)13/h4,11-12,14H,2,5-7H2,1,3H3/t11-,12-/m1/s1.
What are the key properties of 2-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate?
2-[(1R,5R)-5-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-[(1R,5R)-5-hydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate is sourced from PubChem (CID 134864093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).