4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one

C14H24O2 — CID 134882582

IUPAC4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one
SMILESCO/C=C1\CCC(C)(C)C[C@H]1CCC(C)=O
InChIInChI=1S/C14H24O2/c1-11(15)5-6-12-9-14(2,3)8-7-13(12)10-16-4/h10,12H,5-9H2,1-4H3/b13-10+/t12-/m1/s1
InChIKeyMQZKGDNPPBLQJU-GMCKNXKJSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds4

About 4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one

4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one (PubChem CID 134882582) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one.

Molecular Properties

Compound Name4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one
PubChem CID134882582
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one
SMILESCO/C=C1\CCC(C)(C)C[C@H]1CCC(C)=O
InChIInChI=1S/C14H24O2/c1-11(15)5-6-12-9-14(2,3)8-7-13(12)10-16-4/h10,12H,5-9H2,1-4H3/b13-10+/t12-/m1/s1
InChIKeyMQZKGDNPPBLQJU-GMCKNXKJSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one
CID 101668336
cis-(2S,5R)-2-methyl-2-(4-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 10847444
10alpha-4,5-Seco-11-eudesmene-4,5-dione
CID 85204671
1-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-4-methylpentan-3-one
CID 10421116
6,6,6-trifluoro-1-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]hexan-3-one
CID 134882157
1-fluoro-4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one
CID 134882232
4-(2,2,3-Trimethyl-6-methylidenecyclohexyl)butan-2-one
CID 14205142
5-Isopropenyloxymethylene-3,3-dimethyl-cyclohexanone
CID 606492
3,3,5-Trimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 12570579
4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one
CID 14414123
(3R)-3-[(E)-4-methoxybut-3-en-2-yl]cyclohexan-1-one
CID 134870491
4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one
CID 134882451

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one?
The IUPAC name of 4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one (CID 134882582) is 4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one.
What is the SMILES notation for 4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one?
The canonical SMILES for 4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one is CO/C=C1\CCC(C)(C)C[C@H]1CCC(C)=O.
What is the InChIKey of 4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one?
The InChIKey is MQZKGDNPPBLQJU-GMCKNXKJSA-N. The full InChI is InChI=1S/C14H24O2/c1-11(15)5-6-12-9-14(2,3)8-7-13(12)10-16-4/h10,12H,5-9H2,1-4H3/b13-10+/t12-/m1/s1.
What are the key properties of 4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one?
4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one has a molecular weight of 224.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2E)-2-(methoxymethylidene)-5,5-dimethylcyclohexyl]butan-2-one is sourced from PubChem (CID 134882582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).