[(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate

C12H20O2 — CID 11424137

IUPAC[(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)/C=C/C1CCCCC1
InChIInChI=1S/C12H20O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3/b9-8+/t10-/m1/s1
InChIKeyMIRRFQPNCBSTOG-AAXQSMANSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds3

About [(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate

[(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate (PubChem CID 11424137) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is [(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate
PubChem CID11424137
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name[(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)/C=C/C1CCCCC1
InChIInChI=1S/C12H20O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3/b9-8+/t10-/m1/s1
InChIKeyMIRRFQPNCBSTOG-AAXQSMANSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
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

Carvyl acetate
CID 7335
Carvyl propionate, (+-)-
CID 7336
alpha-Isomethylionyl acetate
CID 6437467
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Carvyl acetate, (1S,5R)-
CID 81505
Carvyl acetate, (1S,5S)-
CID 81544
3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, 2-acetate
CID 103607
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
3,7-Dimethyloct-2-enyl acetate
CID 5352434
[(2Z)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienyl] acetate
CID 101673680
Carvyl propionate, cis-(+/-)-
CID 688054

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate?
The IUPAC name of [(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate (CID 11424137) is [(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate?
The canonical SMILES for [(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate is CC(=O)O[C@H](C)/C=C/C1CCCCC1.
What is the InChIKey of [(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate?
The InChIKey is MIRRFQPNCBSTOG-AAXQSMANSA-N. The full InChI is InChI=1S/C12H20O2/c1-10(14-11(2)13)8-9-12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3/b9-8+/t10-/m1/s1.
What are the key properties of [(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate?
[(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate has a molecular weight of 196.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-4-cyclohexylbut-3-en-2-yl] acetate is sourced from PubChem (CID 11424137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).