1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one

C15H28O4 — CID 158339742

IUPAC1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one
SMILESCOCC(=O)CCCOCCCC(=O)CC(C)(C)C
InChIInChI=1S/C15H28O4/c1-15(2,3)11-13(16)7-5-9-19-10-6-8-14(17)12-18-4/h5-12H2,1-4H3
InChIKeyGQZZVVGPVAPCGL-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.78
Rot. Bonds11

About 1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one

1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one (PubChem CID 158339742) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one.

Molecular Properties

Compound Name1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one
PubChem CID158339742
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one
SMILESCOCC(=O)CCCOCCCC(=O)CC(C)(C)C
InChIInChI=1S/C15H28O4/c1-15(2,3)11-13(16)7-5-9-19-10-6-8-14(17)12-18-4/h5-12H2,1-4H3
InChIKeyGQZZVVGPVAPCGL-UHFFFAOYSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one?
The IUPAC name of 1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one (CID 158339742) is 1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one.
What is the SMILES notation for 1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one?
The canonical SMILES for 1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one is COCC(=O)CCCOCCCC(=O)CC(C)(C)C.
What is the InChIKey of 1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one?
The InChIKey is GQZZVVGPVAPCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-15(2,3)11-13(16)7-5-9-19-10-6-8-14(17)12-18-4/h5-12H2,1-4H3.
What are the key properties of 1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one?
1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one has a molecular weight of 272.38 g/mol, XLogP of 2.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-4-oxopentoxy)-6,6-dimethylheptan-4-one is sourced from PubChem (CID 158339742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).