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

C16H26O2 — CID 174719186

IUPAC1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)heptan-1-one
SMILESCCCCCCC(=O)C1(OC)C(C)=CCC=C1C
InChIInChI=1S/C16H26O2/c1-5-6-7-8-12-15(17)16(18-4)13(2)10-9-11-14(16)3/h10-11H,5-9,12H2,1-4H3
InChIKeyMNLFRWWYOYUPIW-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.21
Rot. Bonds7

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

1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)heptan-1-one (PubChem CID 174719186) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)heptan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)heptan-1-one
PubChem CID174719186
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)heptan-1-one
SMILESCCCCCCC(=O)C1(OC)C(C)=CCC=C1C
InChIInChI=1S/C16H26O2/c1-5-6-7-8-12-15(17)16(18-4)13(2)10-9-11-14(16)3/h10-11H,5-9,12H2,1-4H3
InChIKeyMNLFRWWYOYUPIW-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.21
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)heptan-1-one?
The IUPAC name of 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)heptan-1-one (CID 174719186) is 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)heptan-1-one.
What is the SMILES notation for 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)heptan-1-one?
The canonical SMILES for 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)heptan-1-one is CCCCCCC(=O)C1(OC)C(C)=CCC=C1C.
What is the InChIKey of 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)heptan-1-one?
The InChIKey is MNLFRWWYOYUPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-5-6-7-8-12-15(17)16(18-4)13(2)10-9-11-14(16)3/h10-11H,5-9,12H2,1-4H3.
What are the key properties of 1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)heptan-1-one?
1-(1-methoxy-2,6-dimethylcyclohexa-2,5-dien-1-yl)heptan-1-one has a molecular weight of 250.38 g/mol, XLogP of 4.21, 7 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)heptan-1-one is sourced from PubChem (CID 174719186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).