[(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate

C11H18O2 — CID 11830069

IUPAC[(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC(C)(C)C=C1C
InChIInChI=1S/C11H18O2/c1-8-7-11(3,4)6-5-10(8)13-9(2)12/h7,10H,5-6H2,1-4H3/t10-/m0/s1
InChIKeyDAYZBIJFCIIFJX-JTQLQIEISA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds1

About [(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate

[(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate (PubChem CID 11830069) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
PubChem CID11830069
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC(C)(C)C=C1C
InChIInChI=1S/C11H18O2/c1-8-7-11(3,4)6-5-10(8)13-9(2)12/h7,10H,5-6H2,1-4H3/t10-/m0/s1
InChIKeyDAYZBIJFCIIFJX-JTQLQIEISA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
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

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
beta-Ionyl acetate
CID 90720
Carvyl acetate, (1S,5R)-
CID 81505
beta-Ionyl acetate, (E)-
CID 5797328
Carvyl acetate, (1S,5S)-
CID 81544
3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, 2-acetate
CID 103607
Verbenyl acetate
CID 118088
trans-Verbenyl acetate
CID 6428417
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-trans)-
CID 6951358

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate (CID 11830069) is [(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1CCC(C)(C)C=C1C.
What is the InChIKey of [(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate?
The InChIKey is DAYZBIJFCIIFJX-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18O2/c1-8-7-11(3,4)6-5-10(8)13-9(2)12/h7,10H,5-6H2,1-4H3/t10-/m0/s1.
What are the key properties of [(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate?
[(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate has a molecular weight of 182.26 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 [(1S)-2,4,4-trimethylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 11830069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).