2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate

C12H18O3 — CID 19017389

IUPAC2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate
SMILESCC(=O)OCCC1CC=CC(=O)C1(C)C
InChIInChI=1S/C12H18O3/c1-9(13)15-8-7-10-5-4-6-11(14)12(10,2)3/h4,6,10H,5,7-8H2,1-3H3
InChIKeyNOMLHCNEZRDPPB-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds3

About 2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate

2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate (PubChem CID 19017389) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate
PubChem CID19017389
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate
SMILESCC(=O)OCCC1CC=CC(=O)C1(C)C
InChIInChI=1S/C12H18O3/c1-9(13)15-8-7-10-5-4-6-11(14)12(10,2)3/h4,6,10H,5,7-8H2,1-3H3
InChIKeyNOMLHCNEZRDPPB-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl 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-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate?
The IUPAC name of 2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate (CID 19017389) is 2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate.
What is the SMILES notation for 2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate?
The canonical SMILES for 2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate is CC(=O)OCCC1CC=CC(=O)C1(C)C.
What is the InChIKey of 2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate?
The InChIKey is NOMLHCNEZRDPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(13)15-8-7-10-5-4-6-11(14)12(10,2)3/h4,6,10H,5,7-8H2,1-3H3.
What are the key properties of 2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate?
2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-5-oxocyclohex-3-en-1-yl)ethyl acetate is sourced from PubChem (CID 19017389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).