1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one

C13H20O2 — CID 67440059

IUPAC1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one
SMILESCCCC(=O)C(OC)C1C=CCC=C1C
InChIInChI=1S/C13H20O2/c1-4-7-12(14)13(15-3)11-9-6-5-8-10(11)2/h6,8-9,11,13H,4-5,7H2,1-3H3
InChIKeyMIITYZBISQFAKW-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds5

About 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one

1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one (PubChem CID 67440059) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one.

Molecular Properties

Compound Name1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one
PubChem CID67440059
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one
SMILESCCCC(=O)C(OC)C1C=CCC=C1C
InChIInChI=1S/C13H20O2/c1-4-7-12(14)13(15-3)11-9-6-5-8-10(11)2/h6,8-9,11,13H,4-5,7H2,1-3H3
InChIKeyMIITYZBISQFAKW-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one?
The IUPAC name of 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one (CID 67440059) is 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one.
What is the SMILES notation for 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one?
The canonical SMILES for 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one is CCCC(=O)C(OC)C1C=CCC=C1C.
What is the InChIKey of 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one?
The InChIKey is MIITYZBISQFAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-7-12(14)13(15-3)11-9-6-5-8-10(11)2/h6,8-9,11,13H,4-5,7H2,1-3H3.
What are the key properties of 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one?
1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-1-(2-methylcyclohexa-2,5-dien-1-yl)pentan-2-one is sourced from PubChem (CID 67440059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).