(2,3,3-trimethylcyclohexen-1-yl) acetate

C11H18O2 — CID 154213967

IUPAC(2,3,3-trimethylcyclohexen-1-yl) acetate
SMILESCC(=O)OC1=C(C)C(C)(C)CCC1
InChIInChI=1S/C11H18O2/c1-8-10(13-9(2)12)6-5-7-11(8,3)4/h5-7H2,1-4H3
InChIKeyVYNZUXSDEVGYGP-UHFFFAOYSA-N
MW182.26 g/mol
LogP3.03
Rot. Bonds1

About (2,3,3-trimethylcyclohexen-1-yl) acetate

(2,3,3-trimethylcyclohexen-1-yl) acetate (PubChem CID 154213967) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2,3,3-trimethylcyclohexen-1-yl) acetate.

Molecular Properties

Compound Name(2,3,3-trimethylcyclohexen-1-yl) acetate
PubChem CID154213967
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2,3,3-trimethylcyclohexen-1-yl) acetate
SMILESCC(=O)OC1=C(C)C(C)(C)CCC1
InChIInChI=1S/C11H18O2/c1-8-10(13-9(2)12)6-5-7-11(8,3)4/h5-7H2,1-4H3
InChIKeyVYNZUXSDEVGYGP-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2,3,3-trimethylcyclohexen-1-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,3-trimethylcyclohexen-1-yl) acetate?
The IUPAC name of (2,3,3-trimethylcyclohexen-1-yl) acetate (CID 154213967) is (2,3,3-trimethylcyclohexen-1-yl) acetate.
What is the SMILES notation for (2,3,3-trimethylcyclohexen-1-yl) acetate?
The canonical SMILES for (2,3,3-trimethylcyclohexen-1-yl) acetate is CC(=O)OC1=C(C)C(C)(C)CCC1.
What is the InChIKey of (2,3,3-trimethylcyclohexen-1-yl) acetate?
The InChIKey is VYNZUXSDEVGYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8-10(13-9(2)12)6-5-7-11(8,3)4/h5-7H2,1-4H3.
What are the key properties of (2,3,3-trimethylcyclohexen-1-yl) acetate?
(2,3,3-trimethylcyclohexen-1-yl) acetate has a molecular weight of 182.26 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3-trimethylcyclohexen-1-yl) acetate is sourced from PubChem (CID 154213967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).