1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one

C12H20O3 — CID 23238514

IUPAC1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one
SMILESCO/C=C1/CCCCC1CC(=O)COC
InChIInChI=1S/C12H20O3/c1-14-8-11-6-4-3-5-10(11)7-12(13)9-15-2/h8,10H,3-7,9H2,1-2H3/b11-8-
InChIKeyVJLJKSAERRLPHA-FLIBITNWSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds5

About 1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one

1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one (PubChem CID 23238514) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one
PubChem CID23238514
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one
SMILESCO/C=C1/CCCCC1CC(=O)COC
InChIInChI=1S/C12H20O3/c1-14-8-11-6-4-3-5-10(11)7-12(13)9-15-2/h8,10H,3-7,9H2,1-2H3/b11-8-
InChIKeyVJLJKSAERRLPHA-FLIBITNWSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one?
The IUPAC name of 1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one (CID 23238514) is 1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one.
What is the SMILES notation for 1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one?
The canonical SMILES for 1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one is CO/C=C1/CCCCC1CC(=O)COC.
What is the InChIKey of 1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one?
The InChIKey is VJLJKSAERRLPHA-FLIBITNWSA-N. The full InChI is InChI=1S/C12H20O3/c1-14-8-11-6-4-3-5-10(11)7-12(13)9-15-2/h8,10H,3-7,9H2,1-2H3/b11-8-.
What are the key properties of 1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one?
1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[(2Z)-2-(methoxymethylidene)cyclohexyl]propan-2-one is sourced from PubChem (CID 23238514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).