1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one

C14H22O2 — CID 154361076

IUPAC1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one
SMILESCCCCC(=O)C1(OC)C(C)=CCC=C1C
InChIInChI=1S/C14H22O2/c1-5-6-10-13(15)14(16-4)11(2)8-7-9-12(14)3/h8-9H,5-7,10H2,1-4H3
InChIKeyOTWVNEHSQQHZML-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.43
Rot. Bonds5

About 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one

1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one (PubChem CID 154361076) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one
PubChem CID154361076
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one
SMILESCCCCC(=O)C1(OC)C(C)=CCC=C1C
InChIInChI=1S/C14H22O2/c1-5-6-10-13(15)14(16-4)11(2)8-7-9-12(14)3/h8-9H,5-7,10H2,1-4H3
InChIKeyOTWVNEHSQQHZML-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.43
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-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one?
The IUPAC name of 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one (CID 154361076) is 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one.
What is the SMILES notation for 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one?
The canonical SMILES for 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one is CCCCC(=O)C1(OC)C(C)=CCC=C1C.
What is the InChIKey of 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one?
The InChIKey is OTWVNEHSQQHZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-10-13(15)14(16-4)11(2)8-7-9-12(14)3/h8-9H,5-7,10H2,1-4H3.
What are the key properties of 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one?
1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)pentan-1-one is sourced from PubChem (CID 154361076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).