(2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one

C14H18O — CID 166648439

IUPAC(2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one
SMILESC=C/C=C\C=C(/C)C(=O)C1=CCCCC1
InChIInChI=1S/C14H18O/c1-3-4-6-9-12(2)14(15)13-10-7-5-8-11-13/h3-4,6,9-10H,1,5,7-8,11H2,2H3/b6-4-,12-9+
InChIKeyFXVWZBCZYVXAKT-YWYLEKLXSA-N
MW202.30 g/mol
LogP3.74
Rot. Bonds4

About (2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one

(2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one (PubChem CID 166648439) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one
PubChem CID166648439
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one
SMILESC=C/C=C\C=C(/C)C(=O)C1=CCCCC1
InChIInChI=1S/C14H18O/c1-3-4-6-9-12(2)14(15)13-10-7-5-8-11-13/h3-4,6,9-10H,1,5,7-8,11H2,2H3/b6-4-,12-9+
InChIKeyFXVWZBCZYVXAKT-YWYLEKLXSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexen-1-yl)propane-1,2-dione
CID 68719323
1-(cyclohexen-1-yl)ethanone;propane
CID 142317492
[(Z)-1-(cyclohexen-1-yl)prop-1-enyl] prop-2-enyl carbonate
CID 101385200
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene
CID 143339370
N,N-dimethylcyclohexene-1-carboxamide
CID 11019067
N-oxocycloheptene-1-carboxamide
CID 130462192
3-(cyclopenten-1-yl)but-3-en-2-one
CID 130028502
ethyl 2-(cyclohepten-1-yl)-2-oxoacetate
CID 14387210
1-(cyclohexen-1-yl)hex-5-en-1-one
CID 15531059
1-(3-methylbut-2-en-2-yl)cycloheptene
CID 101022313
cycloheptene-1-carboxamide
CID 22261654
[(Z,2S)-4-bromo-4-(cyclohexen-1-yl)but-3-en-2-yl] prop-2-enoate
CID 11358091

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one (CID 166648439) is (2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one is C=C/C=C\C=C(/C)C(=O)C1=CCCCC1.
What is the InChIKey of (2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one?
The InChIKey is FXVWZBCZYVXAKT-YWYLEKLXSA-N. The full InChI is InChI=1S/C14H18O/c1-3-4-6-9-12(2)14(15)13-10-7-5-8-11-13/h3-4,6,9-10H,1,5,7-8,11H2,2H3/b6-4-,12-9+.
What are the key properties of (2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one?
(2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one has a molecular weight of 202.30 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one is sourced from PubChem (CID 166648439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).