(E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one

C14H22O — CID 90805896

IUPAC(E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one
SMILESC/C=C/C(=O)CC(C)C1CC=C(C)CC1
InChIInChI=1S/C14H22O/c1-4-5-14(15)10-12(3)13-8-6-11(2)7-9-13/h4-6,12-13H,7-10H2,1-3H3/b5-4+
InChIKeyYVCXWTGAFCMDOD-SNAWJCMRSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds4

About (E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one

(E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one (PubChem CID 90805896) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one.

Molecular Properties

Compound Name(E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one
PubChem CID90805896
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one
SMILESC/C=C/C(=O)CC(C)C1CC=C(C)CC1
InChIInChI=1S/C14H22O/c1-4-5-14(15)10-12(3)13-8-6-11(2)7-9-13/h4-6,12-13H,7-10H2,1-3H3/b5-4+
InChIKeyYVCXWTGAFCMDOD-SNAWJCMRSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.90
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'}

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Related Compounds

3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal
CID 130643882
2-[(1S)-4-methylcyclohex-3-en-1-yl]-1-tritiopropan-1-ol
CID 10931690
2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol
CID 59610016
4-(4-chlorobutan-2-yl)-1-methylcyclohexene
CID 123381181
[(1S,2S)-2-[(2R)-2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentyl] acetate
CID 144805239
methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate
CID 85377687
(2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal
CID 76958477
1-cyclopentylethanol;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol
CID 18968481
4-(6-ethyl-5,5-dimethyloct-6-en-2-yl)-1-methylcyclohexene
CID 123628126
2-(4-methylcyclohex-3-en-1-yl)propyl-triphenylgermane
CID 86023740
3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal
CID 15875413
propan-2-yl 2-(4-methylcyclohex-3-en-1-yl)butanoate
CID 174988671

Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one?
The IUPAC name of (E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one (CID 90805896) is (E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one.
What is the SMILES notation for (E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one?
The canonical SMILES for (E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one is C/C=C/C(=O)CC(C)C1CC=C(C)CC1.
What is the InChIKey of (E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one?
The InChIKey is YVCXWTGAFCMDOD-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H22O/c1-4-5-14(15)10-12(3)13-8-6-11(2)7-9-13/h4-6,12-13H,7-10H2,1-3H3/b5-4+.
What are the key properties of (E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one?
(E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one has a molecular weight of 206.33 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one is sourced from PubChem (CID 90805896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).