(E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one

C12H18O — CID 129216565

IUPAC(E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one
SMILESC/C=C(\C)C(=O)C1CCC=CC1C
InChIInChI=1S/C12H18O/c1-4-9(2)12(13)11-8-6-5-7-10(11)3/h4-5,7,10-11H,6,8H2,1-3H3/b9-4+
InChIKeyIATQJJHAYVDIHB-RUDMXATFSA-N
MW178.27 g/mol
LogP3.12
Rot. Bonds2

About (E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one

(E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one (PubChem CID 129216565) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one
PubChem CID129216565
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one
SMILESC/C=C(\C)C(=O)C1CCC=CC1C
InChIInChI=1S/C12H18O/c1-4-9(2)12(13)11-8-6-5-7-10(11)3/h4-5,7,10-11H,6,8H2,1-3H3/b9-4+
InChIKeyIATQJJHAYVDIHB-RUDMXATFSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.12
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

1-(2-methylcyclohex-3-en-1-yl)ethanone
CID 14493390
2-methylcyclohex-3-ene-1-carbonyl chloride
CID 45081350
2-methyl-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 156791197
1-hydroxy-1-(2-methylcyclohex-3-en-1-yl)propan-2-one
CID 130026689
3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-1,3-oxazolidin-2-one
CID 101221348
(1S,2R)-2-methoxycyclohex-3-ene-1-carboxylic acid
CID 45084870
cyclohex-3-ene-1,2-dicarboxylic acid;formic acid
CID 157447073
1-cyclopent-2-en-1-ylethanone
CID 12714402
(1S,2R)-2-aminocyclohex-3-ene-1-carboxylic acid
CID 7016465
cyclohex-3-ene-1,2-dicarboxylic acid;methane
CID 174553928
CID 158982455
CID 158982455
(3R,4R)-3,4-dimethylcycloocta-1,5-diene
CID 129383569

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one?
The IUPAC name of (E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one (CID 129216565) is (E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one is C/C=C(\C)C(=O)C1CCC=CC1C.
What is the InChIKey of (E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one?
The InChIKey is IATQJJHAYVDIHB-RUDMXATFSA-N. The full InChI is InChI=1S/C12H18O/c1-4-9(2)12(13)11-8-6-5-7-10(11)3/h4-5,7,10-11H,6,8H2,1-3H3/b9-4+.
What are the key properties of (E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one?
(E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one has a molecular weight of 178.27 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-(2-methylcyclohex-3-en-1-yl)but-2-en-1-one is sourced from PubChem (CID 129216565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).