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

C13H22O2 — CID 134882451

IUPAC4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one
SMILESCO/C=C1\CCC(C)C[C@H]1CCC(C)=O
InChIInChI=1S/C13H22O2/c1-10-4-6-13(9-15-3)12(8-10)7-5-11(2)14/h9-10,12H,4-8H2,1-3H3/b13-9+/t10?,12-/m1/s1
InChIKeyCOBVUPJVFTXEAU-CKWSLWLYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds4

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

4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one (PubChem CID 134882451) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one.

Molecular Properties

Compound Name4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one
PubChem CID134882451
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one
SMILESCO/C=C1\CCC(C)C[C@H]1CCC(C)=O
InChIInChI=1S/C13H22O2/c1-10-4-6-13(9-15-3)12(8-10)7-5-11(2)14/h9-10,12H,4-8H2,1-3H3/b13-9+/t10?,12-/m1/s1
InChIKeyCOBVUPJVFTXEAU-CKWSLWLYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(2S,4R)-2-[(2R)-5-oxohexan-2-yl]-4-prop-1-en-2-ylcyclohexan-1-one
CID 162896622
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
5-(2-Methylenecyclohexyl)-2-pentanone
CID 539265
5-(Cyclohexylmethyl)-3-methylhex-5-en-2-one
CID 102259512
2-Methyl-4-prop-1-en-2-ylcyclohexan-1-one
CID 14140311
1-Cyclohexyl-3-methylidenepentan-1-one
CID 14809462
5-Isopropenyloxymethylene-3,3-dimethyl-cyclohexanone
CID 606492
4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one
CID 14414123
1-(2-Methylidenecyclohexyl)heptan-3-one
CID 50922722
1-Cyclohexyl-2,3-dimethylbut-3-en-1-one
CID 71427376
1-(2-Methylidenecyclohexyl)pentan-1-one
CID 100964797

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one?
The IUPAC name of 4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one (CID 134882451) is 4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one.
What is the SMILES notation for 4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one?
The canonical SMILES for 4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one is CO/C=C1\CCC(C)C[C@H]1CCC(C)=O.
What is the InChIKey of 4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one?
The InChIKey is COBVUPJVFTXEAU-CKWSLWLYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10-4-6-13(9-15-3)12(8-10)7-5-11(2)14/h9-10,12H,4-8H2,1-3H3/b13-9+/t10?,12-/m1/s1.
What are the key properties of 4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one?
4-[(1R,2E)-2-(methoxymethylidene)-5-methylcyclohexyl]butan-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.32, 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-methylcyclohexyl]butan-2-one is sourced from PubChem (CID 134882451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).