(E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one

C16H26O — CID 6437739

IUPAC(E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)CC(C)C
InChIInChI=1S/C16H26O/c1-12(2)11-14(17)8-9-15-13(3)7-6-10-16(15,4)5/h7-9,12,15H,6,10-11H2,1-5H3/b9-8+
InChIKeyQLDFUXZWCMSFEO-CMDGGOBGSA-N
MW234.38 g/mol
LogP4.54
Rot. Bonds4

About (E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one

(E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one (PubChem CID 6437739) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one.

Molecular Properties

Compound Name(E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
PubChem CID6437739
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)CC(C)C
InChIInChI=1S/C16H26O/c1-12(2)11-14(17)8-9-15-13(3)7-6-10-16(15,4)5/h7-9,12,15H,6,10-11H2,1-5H3/b9-8+
InChIKeyQLDFUXZWCMSFEO-CMDGGOBGSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one 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 (E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one?
The IUPAC name of (E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one (CID 6437739) is (E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one.
What is the SMILES notation for (E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one?
The canonical SMILES for (E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one is CC1=CCCC(C)(C)C1/C=C/C(=O)CC(C)C.
What is the InChIKey of (E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one?
The InChIKey is QLDFUXZWCMSFEO-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H26O/c1-12(2)11-14(17)8-9-15-13(3)7-6-10-16(15,4)5/h7-9,12,15H,6,10-11H2,1-5H3/b9-8+.
What are the key properties of (E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one?
(E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one has a molecular weight of 234.38 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-1-en-3-one is sourced from PubChem (CID 6437739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).