(E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one

C13H20O — CID 69166945

IUPAC(E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one
SMILESC/C=C/C(=O)C(C)C1=CCC(CC1)C
InChIInChI=1S/C13H20O/c1-4-5-13(14)11(3)12-8-6-10(2)7-9-12/h4-5,8,10-11H,6-7,9H2,1-3H3/b5-4+
InChIKeyJAPCNWYNFCFGJE-SNAWJCMRSA-N
MW192.30 g/mol
LogP3.30
Rot. Bonds3

About (E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one

(E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one (PubChem CID 69166945) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one.

Molecular Properties

Compound Name(E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one
PubChem CID69166945
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one
SMILESC/C=C/C(=O)C(C)C1=CCC(CC1)C
InChIInChI=1S/C13H20O/c1-4-5-13(14)11(3)12-8-6-10(2)7-9-12/h4-5,8,10-11H,6-7,9H2,1-3H3/b5-4+
InChIKeyJAPCNWYNFCFGJE-SNAWJCMRSA-N
XLogP3.30
TPSA17.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity260

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.30
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

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CID 16724
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(+-)-Piperitone
CID 6987
Piperitone, L-
CID 107561
4-Isopropyl-2-cyclohexenone
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Tetrahydro-pseudo-ionone
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7-Methyl-4,4a,5,6-tetrahydro-2(3H)-naphthalenone
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3-Methyl-5-propylcyclohex-2-en-1-one
CID 3782139
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Nerone
CID 35785

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one?
The IUPAC name of (E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one (CID 69166945) is (E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one.
What is the SMILES notation for (E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one?
The canonical SMILES for (E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one is C/C=C/C(=O)C(C)C1=CCC(CC1)C.
What is the InChIKey of (E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one?
The InChIKey is JAPCNWYNFCFGJE-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H20O/c1-4-5-13(14)11(3)12-8-6-10(2)7-9-12/h4-5,8,10-11H,6-7,9H2,1-3H3/b5-4+.
What are the key properties of (E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one?
(E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one has a molecular weight of 192.30 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one is sourced from PubChem (CID 69166945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).