[3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate

C17H22O2 — CID 135038307

IUPAC[3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
SMILESCC(=O)OC1C(C=C2CCCCC2)=CC2C=CC1C2
InChIInChI=1S/C17H22O2/c1-12(18)19-17-15-8-7-14(10-15)11-16(17)9-13-5-3-2-4-6-13/h7-9,11,14-15,17H,2-6,10H2,1H3
InChIKeyWSWVKOJADIPFQW-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.94
Rot. Bonds2

About [3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate

[3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate (PubChem CID 135038307) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is [3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate.

Molecular Properties

Compound Name[3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
PubChem CID135038307
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name[3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
SMILESCC(=O)OC1C(C=C2CCCCC2)=CC2C=CC1C2
InChIInChI=1S/C17H22O2/c1-12(18)19-17-15-8-7-14(10-15)11-16(17)9-13-5-3-2-4-6-13/h7-9,11,14-15,17H,2-6,10H2,1H3
InChIKeyWSWVKOJADIPFQW-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.94
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

2-Cyclohexen-1-ol, 5-methylene-6-(1-methylethenyl)-, acetate, (1S-cis)-
CID 208438
[(1Z,3Z,5R,7E,11E)-5-acetyloxy-7,11-dimethyl-4-propan-2-ylcyclotetradeca-1,3,7,11-tetraen-1-yl]methyl acetate
CID 162955119
(2S,4R)-p-Mentha-1(7),5-dien-2-ol acetate
CID 101413668
[(1S,2E,6E,10E,12E)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate
CID 21603116
(5,9,13-Trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate
CID 73177237
4-Methyl-6-[(1e,3e)-2-methyl-4-(2,6,6-tri-methylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-5,6-dihydro-2h-pyran-2-one
CID 11483439
3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one
CID 71439031
[(1S,8S,9R)-8-ethyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate
CID 71726275
[(1S,8S,9R)-8-but-3-enyl-12-oxatricyclo[7.2.1.01,6]dodeca-6,10-dien-7-yl] acetate
CID 102105211
[(2S)-2-acetyloxy-7-(acetyloxymethyl)-3-(2-methylprop-1-enyl)-6-bicyclo[3.2.1]octa-3,6-dienyl]methyl acetate
CID 135012891
[(2S)-8-[(2-methylpropan-2-yl)oxy]-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
CID 135013041
[(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
CID 135038314

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
The IUPAC name of [3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate (CID 135038307) is [3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate.
What is the SMILES notation for [3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
The canonical SMILES for [3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate is CC(=O)OC1C(C=C2CCCCC2)=CC2C=CC1C2.
What is the InChIKey of [3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
The InChIKey is WSWVKOJADIPFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-12(18)19-17-15-8-7-14(10-15)11-16(17)9-13-5-3-2-4-6-13/h7-9,11,14-15,17H,2-6,10H2,1H3.
What are the key properties of [3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
[3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate has a molecular weight of 258.36 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylidenemethyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate is sourced from PubChem (CID 135038307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).