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

C13H20O2 — CID 67440056

IUPAC1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one
SMILESCCCC(=O)COCC1C=CCC=C1C
InChIInChI=1S/C13H20O2/c1-3-6-13(14)10-15-9-12-8-5-4-7-11(12)2/h5,7-8,12H,3-4,6,9-10H2,1-2H3
InChIKeyURGPOCRHNCWUPS-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds6

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

1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one (PubChem CID 67440056) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one.

Molecular Properties

Compound Name1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one
PubChem CID67440056
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one
SMILESCCCC(=O)COCC1C=CCC=C1C
InChIInChI=1S/C13H20O2/c1-3-6-13(14)10-15-9-12-8-5-4-7-11(12)2/h5,7-8,12H,3-4,6,9-10H2,1-2H3
InChIKeyURGPOCRHNCWUPS-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one?
The IUPAC name of 1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one (CID 67440056) is 1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one.
What is the SMILES notation for 1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one?
The canonical SMILES for 1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one is CCCC(=O)COCC1C=CCC=C1C.
What is the InChIKey of 1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one?
The InChIKey is URGPOCRHNCWUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-6-13(14)10-15-9-12-8-5-4-7-11(12)2/h5,7-8,12H,3-4,6,9-10H2,1-2H3.
What are the key properties of 1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one?
1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylcyclohexa-2,5-dien-1-yl)methoxy]pentan-2-one is sourced from PubChem (CID 67440056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).