(E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one

C13H20O — CID 101340290

IUPAC(E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one
SMILESCC1=C(C(=O)/C=C/C(C)C)CCCC1
InChIInChI=1S/C13H20O/c1-10(2)8-9-13(14)12-7-5-4-6-11(12)3/h8-10H,4-7H2,1-3H3/b9-8+
InChIKeyXLLZZIITWWUSIP-CMDGGOBGSA-N
MW192.30 g/mol
LogP3.66
Rot. Bonds3

About (E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one

(E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one (PubChem CID 101340290) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one
PubChem CID101340290
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one
SMILESCC1=C(C(=O)/C=C/C(C)C)CCCC1
InChIInChI=1S/C13H20O/c1-10(2)8-9-13(14)12-7-5-4-6-11(12)3/h8-10H,4-7H2,1-3H3/b9-8+
InChIKeyXLLZZIITWWUSIP-CMDGGOBGSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-1-(2-methylcyclohexen-1-yl)prop-2-en-1-one
CID 71560535
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CID 142802969
(E)-1-(4-fluorophenyl)-4-methylpent-2-en-1-one
CID 14300275
(E,3E)-3-ethylidene-6-methylhept-4-en-2-one
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CID 161014897
1-(3-fluorobut-1-en-2-yl)-2-methylcyclopentene
CID 143343557
1-(2-ethylcyclohepten-1-yl)but-2-en-1-one
CID 69166734
5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
(Z)-1-(2,3,3-trimethylcyclohexen-1-yl)but-2-en-1-one
CID 175456194
methyl (Z)-2-(2-methylcyclohexene-1-carbonyl)-3-trimethylsilylprop-2-enoate
CID 102042451
(1E,4E)-1-hydroxy-6-methylhepta-1,4-dien-3-one
CID 171377981
ethyl 2-(propan-2-ylamino)cyclohexene-1-carboxylate
CID 15275325

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one?
The IUPAC name of (E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one (CID 101340290) is (E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one.
What is the SMILES notation for (E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one?
The canonical SMILES for (E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one is CC1=C(C(=O)/C=C/C(C)C)CCCC1.
What is the InChIKey of (E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one?
The InChIKey is XLLZZIITWWUSIP-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H20O/c1-10(2)8-9-13(14)12-7-5-4-6-11(12)3/h8-10H,4-7H2,1-3H3/b9-8+.
What are the key properties of (E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one?
(E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one has a molecular weight of 192.30 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-1-(2-methylcyclohexen-1-yl)pent-2-en-1-one is sourced from PubChem (CID 101340290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).