[(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate

C14H18O2 — CID 135038314

IUPAC[(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
SMILESCC(=O)O[C@@H]1C(C=C(C)C)=CC2C=CC1C2
InChIInChI=1S/C14H18O2/c1-9(2)6-13-8-11-4-5-12(7-11)14(13)16-10(3)15/h4-6,8,11-12,14H,7H2,1-3H3/t11?,12?,14-/m0/s1
InChIKeyTYKVTFBZGGMENZ-YIZWMMSDSA-N
MW218.30 g/mol
LogP3.02
Rot. Bonds2

About [(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate

[(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate (PubChem CID 135038314) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is [(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate.

Molecular Properties

Compound Name[(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
PubChem CID135038314
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name[(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate
SMILESCC(=O)O[C@@H]1C(C=C(C)C)=CC2C=CC1C2
InChIInChI=1S/C14H18O2/c1-9(2)6-13-8-11-4-5-12(7-11)14(13)16-10(3)15/h4-6,8,11-12,14H,7H2,1-3H3/t11?,12?,14-/m0/s1
InChIKeyTYKVTFBZGGMENZ-YIZWMMSDSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate with MolForge

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Related Compounds

Carvyl acetate
CID 7335
Carvyl propionate, (+-)-
CID 7336
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
beta-Ionyl acetate
CID 90720
Carvyl acetate, (1S,5R)-
CID 81505
beta-Ionyl acetate, (E)-
CID 5797328
Carvyl acetate, (1S,5S)-
CID 81544
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-trans)-
CID 6951358
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
Carvyl propionate, cis-(+/-)-
CID 688054
2-Methyl-5-(1-methylvinyl)-2-cyclohexen-1-yl isovalerate
CID 216439

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
The IUPAC name of [(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate (CID 135038314) is [(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate.
What is the SMILES notation for [(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
The canonical SMILES for [(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate is CC(=O)O[C@@H]1C(C=C(C)C)=CC2C=CC1C2.
What is the InChIKey of [(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
The InChIKey is TYKVTFBZGGMENZ-YIZWMMSDSA-N. The full InChI is InChI=1S/C14H18O2/c1-9(2)6-13-8-11-4-5-12(7-11)14(13)16-10(3)15/h4-6,8,11-12,14H,7H2,1-3H3/t11?,12?,14-/m0/s1.
What are the key properties of [(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate?
[(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate has a molecular weight of 218.30 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(2-methylprop-1-enyl)-2-bicyclo[3.2.1]octa-3,6-dienyl] acetate is sourced from PubChem (CID 135038314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).