1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone

C14H20O2 — CID 594246

IUPAC1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone
SMILESCC(=O)C1CCC(C)=C2CC=C(C)C2C1O
InChIInChI=1S/C14H20O2/c1-8-4-7-12(10(3)15)14(16)13-9(2)5-6-11(8)13/h5,12-14,16H,4,6-7H2,1-3H3
InChIKeyBJBCTBYMHHQRTO-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.63
Rot. Bonds1

About 1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone

1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone (PubChem CID 594246) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone
PubChem CID594246
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone
SMILESCC(=O)C1CCC(C)=C2CC=C(C)C2C1O
InChIInChI=1S/C14H20O2/c1-8-4-7-12(10(3)15)14(16)13-9(2)5-6-11(8)13/h5,12-14,16H,4,6-7H2,1-3H3
InChIKeyBJBCTBYMHHQRTO-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone 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 1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone (CID 594246) is 1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone is CC(=O)C1CCC(C)=C2CC=C(C)C2C1O.
What is the InChIKey of 1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone?
The InChIKey is BJBCTBYMHHQRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-8-4-7-12(10(3)15)14(16)13-9(2)5-6-11(8)13/h5,12-14,16H,4,6-7H2,1-3H3.
What are the key properties of 1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone?
1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone has a molecular weight of 220.31 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)ethanone is sourced from PubChem (CID 594246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).