4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one

C12H20O2 — CID 14414123

IUPAC4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one
SMILESCO/C=C1\CCCC[C@H]1CCC(C)=O
InChIInChI=1S/C12H20O2/c1-10(13)7-8-11-5-3-4-6-12(11)9-14-2/h9,11H,3-8H2,1-2H3/b12-9+/t11-/m0/s1
InChIKeyVOEAQPIDYXGXFS-UTEVDWOZSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds4

About 4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one

4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one (PubChem CID 14414123) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one
PubChem CID14414123
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one
SMILESCO/C=C1\CCCC[C@H]1CCC(C)=O
InChIInChI=1S/C12H20O2/c1-10(13)7-8-11-5-3-4-6-12(11)9-14-2/h9,11H,3-8H2,1-2H3/b12-9+/t11-/m0/s1
InChIKeyVOEAQPIDYXGXFS-UTEVDWOZSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
The IUPAC name of 4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one (CID 14414123) is 4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one.
What is the SMILES notation for 4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
The canonical SMILES for 4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one is CO/C=C1\CCCC[C@H]1CCC(C)=O.
What is the InChIKey of 4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
The InChIKey is VOEAQPIDYXGXFS-UTEVDWOZSA-N. The full InChI is InChI=1S/C12H20O2/c1-10(13)7-8-11-5-3-4-6-12(11)9-14-2/h9,11H,3-8H2,1-2H3/b12-9+/t11-/m0/s1.
What are the key properties of 4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one?
4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2E)-2-(methoxymethylidene)cyclohexyl]butan-2-one is sourced from PubChem (CID 14414123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).