2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one

C15H26O3 — CID 12570588

IUPAC2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one
SMILESCOC(CCC(C)CC(C)=O)C1CCCCC1=O
InChIInChI=1S/C15H26O3/c1-11(10-12(2)16)8-9-15(18-3)13-6-4-5-7-14(13)17/h11,13,15H,4-10H2,1-3H3
InChIKeyHIAPAROGQDFTJR-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.16
Rot. Bonds7

About 2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one

2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one (PubChem CID 12570588) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one
PubChem CID12570588
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one
SMILESCOC(CCC(C)CC(C)=O)C1CCCCC1=O
InChIInChI=1S/C15H26O3/c1-11(10-12(2)16)8-9-15(18-3)13-6-4-5-7-14(13)17/h11,13,15H,4-10H2,1-3H3
InChIKeyHIAPAROGQDFTJR-UHFFFAOYSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one?
The IUPAC name of 2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one (CID 12570588) is 2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one.
What is the SMILES notation for 2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one?
The canonical SMILES for 2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one is COC(CCC(C)CC(C)=O)C1CCCCC1=O.
What is the InChIKey of 2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one?
The InChIKey is HIAPAROGQDFTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-11(10-12(2)16)8-9-15(18-3)13-6-4-5-7-14(13)17/h11,13,15H,4-10H2,1-3H3.
What are the key properties of 2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one?
2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one has a molecular weight of 254.37 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-4-methyl-6-oxoheptyl)cyclohexan-1-one is sourced from PubChem (CID 12570588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).