1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one

C14H22O2 — CID 67498537

IUPAC1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one
SMILESCOCC1(C(=O)CCC(C)C)C=CCC=C1
InChIInChI=1S/C14H22O2/c1-12(2)7-8-13(15)14(11-16-3)9-5-4-6-10-14/h5-6,9-10,12H,4,7-8,11H2,1-3H3
InChIKeyCONBJWHHVHPBAW-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.14
Rot. Bonds6

About 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one

1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one (PubChem CID 67498537) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one
PubChem CID67498537
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one
SMILESCOCC1(C(=O)CCC(C)C)C=CCC=C1
InChIInChI=1S/C14H22O2/c1-12(2)7-8-13(15)14(11-16-3)9-5-4-6-10-14/h5-6,9-10,12H,4,7-8,11H2,1-3H3
InChIKeyCONBJWHHVHPBAW-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one (CID 67498537) is 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one is COCC1(C(=O)CCC(C)C)C=CCC=C1.
What is the InChIKey of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one?
The InChIKey is CONBJWHHVHPBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-12(2)7-8-13(15)14(11-16-3)9-5-4-6-10-14/h5-6,9-10,12H,4,7-8,11H2,1-3H3.
What are the key properties of 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one?
1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)cyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 67498537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).