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

C15H24O2 — CID 174719221

IUPAC1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one
SMILESCCCCCC(=O)C1(OC)C(C)=CCC=C1C
InChIInChI=1S/C15H24O2/c1-5-6-7-11-14(16)15(17-4)12(2)9-8-10-13(15)3/h9-10H,5-8,11H2,1-4H3
InChIKeyWJXJMPOSXYJTBQ-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.82
Rot. Bonds6

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

1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one (PubChem CID 174719221) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one
PubChem CID174719221
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one
SMILESCCCCCC(=O)C1(OC)C(C)=CCC=C1C
InChIInChI=1S/C15H24O2/c1-5-6-7-11-14(16)15(17-4)12(2)9-8-10-13(15)3/h9-10H,5-8,11H2,1-4H3
InChIKeyWJXJMPOSXYJTBQ-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)hexan-1-one?
The IUPAC name of 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one (CID 174719221) is 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one.
What is the SMILES notation for 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one?
The canonical SMILES for 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one is CCCCCC(=O)C1(OC)C(C)=CCC=C1C.
What is the InChIKey of 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one?
The InChIKey is WJXJMPOSXYJTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-6-7-11-14(16)15(17-4)12(2)9-8-10-13(15)3/h9-10H,5-8,11H2,1-4H3.
What are the key properties of 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one?
1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)hexan-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.82, 6 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)hexan-1-one is sourced from PubChem (CID 174719221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).