(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one

C14H22O — CID 23338010

IUPAC(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)C1=C(C)CCCC1(C)C
InChIInChI=1S/C14H22O/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4/h6,9H,5,7-8,10H2,1-4H3/b9-6+
InChIKeyDFHXIFABUFEEFV-RMKNXTFCSA-N
MW206.33 g/mol
LogP4.05
Rot. Bonds3

About (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one

(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one (PubChem CID 23338010) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one
PubChem CID23338010
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)C1=C(C)CCCC1(C)C
InChIInChI=1S/C14H22O/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4/h6,9H,5,7-8,10H2,1-4H3/b9-6+
InChIKeyDFHXIFABUFEEFV-RMKNXTFCSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

8-amino-8-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)octa-2,4,6-trienoic acid
CID 173345906
(4-ethylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone
CID 54759356
(2,3,4,5,6-pentafluorophenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone
CID 54759919
(2E,4E,6E,8Z)-9-amino-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 175479299
2-butylidene-10-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)dec-4-en-1-one
CID 91276610
1-(2,3,6,6-tetramethylcyclohex-2-en-1-yl)pent-2-en-1-one
CID 57265956
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
CID 70627257
(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one
CID 23338052
3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one
CID 123803776
bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate
CID 91469127

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one?
The IUPAC name of (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one (CID 23338010) is (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one?
The canonical SMILES for (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one is CC/C=C/C(=O)C1=C(C)CCCC1(C)C.
What is the InChIKey of (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one?
The InChIKey is DFHXIFABUFEEFV-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H22O/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4/h6,9H,5,7-8,10H2,1-4H3/b9-6+.
What are the key properties of (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one?
(E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one has a molecular weight of 206.33 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-one is sourced from PubChem (CID 23338010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).