1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate

C12H18O2 — CID 118981953

IUPAC1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate
SMILESCC(=O)OC1C=CC2CCCC2CC1
InChIInChI=1S/C12H18O2/c1-9(13)14-12-7-5-10-3-2-4-11(10)6-8-12/h5,7,10-12H,2-4,6,8H2,1H3
InChIKeyFSQFNEURGUUIOG-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.68
Rot. Bonds1

About 1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate

1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate (PubChem CID 118981953) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate
PubChem CID118981953
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate
SMILESCC(=O)OC1C=CC2CCCC2CC1
InChIInChI=1S/C12H18O2/c1-9(13)14-12-7-5-10-3-2-4-11(10)6-8-12/h5,7,10-12H,2-4,6,8H2,1H3
InChIKeyFSQFNEURGUUIOG-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Vetivert acetate
CID 8347
10-Methyldodec-2-en-4-olide
CID 21778198
[(2R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-2-yl] acetate
CID 164626544
(6aR,9aR,9bR)-3,6-dimethyl-9-methylidene-4,6a,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 10537444
[(2R,4aS,5R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl] acetate
CID 25242675
(2S)-2-[(6S)-6-methyloctyl]-2H-uran-5-one
CID 156581188
[(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate
CID 13218118
6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, 6-formate
CID 112052
6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, 6-propanoate
CID 112053
4,7-Methano-1H-inden-1-ol, 3a,4,7,7a-tetrahydro-, acetate
CID 272080
(3E,11E)-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 144340038
1-[(4R)-4-methylcyclohexen-1-yl]ethyl acetate
CID 155434997

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate?
The IUPAC name of 1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate (CID 118981953) is 1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate.
What is the SMILES notation for 1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate?
The canonical SMILES for 1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate is CC(=O)OC1C=CC2CCCC2CC1.
What is the InChIKey of 1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate?
The InChIKey is FSQFNEURGUUIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(13)14-12-7-5-10-3-2-4-11(10)6-8-12/h5,7,10-12H,2-4,6,8H2,1H3.
What are the key properties of 1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate?
1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate is sourced from PubChem (CID 118981953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).