(3,5,5-trimethylcyclohex-2-en-1-yl) acetate

C11H18O2 — CID 10976128

IUPAC(3,5,5-trimethylcyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=C(C)CC(C)(C)C1
InChIInChI=1S/C11H18O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h5,10H,6-7H2,1-4H3
InChIKeyMIJBELBQMRHAMK-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds1

About (3,5,5-trimethylcyclohex-2-en-1-yl) acetate

(3,5,5-trimethylcyclohex-2-en-1-yl) acetate (PubChem CID 10976128) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3,5,5-trimethylcyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(3,5,5-trimethylcyclohex-2-en-1-yl) acetate
PubChem CID10976128
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3,5,5-trimethylcyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=C(C)CC(C)(C)C1
InChIInChI=1S/C11H18O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h5,10H,6-7H2,1-4H3
InChIKeyMIJBELBQMRHAMK-UHFFFAOYSA-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
Perillyl acetate
CID 61780
Carvyl propionate, (+-)-
CID 7336
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
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

Frequently Asked Questions

What is the IUPAC name of (3,5,5-trimethylcyclohex-2-en-1-yl) acetate?
The IUPAC name of (3,5,5-trimethylcyclohex-2-en-1-yl) acetate (CID 10976128) is (3,5,5-trimethylcyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (3,5,5-trimethylcyclohex-2-en-1-yl) acetate?
The canonical SMILES for (3,5,5-trimethylcyclohex-2-en-1-yl) acetate is CC(=O)OC1C=C(C)CC(C)(C)C1.
What is the InChIKey of (3,5,5-trimethylcyclohex-2-en-1-yl) acetate?
The InChIKey is MIJBELBQMRHAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h5,10H,6-7H2,1-4H3.
What are the key properties of (3,5,5-trimethylcyclohex-2-en-1-yl) acetate?
(3,5,5-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 (3,5,5-trimethylcyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 10976128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).