7-methoxy-2-oxoheptanoic acid

C8H14O4 — CID 91618473

IUPAC7-methoxy-2-oxoheptanoic acid
SMILESCOCCCCCC(=O)C(=O)O
InChIInChI=1S/C8H14O4/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
InChIKeyWIBCGNAQXMZZIV-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.85
Rot. Bonds7

About 7-methoxy-2-oxoheptanoic acid

7-methoxy-2-oxoheptanoic acid (PubChem CID 91618473) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 7-methoxy-2-oxoheptanoic acid.

Molecular Properties

Compound Name7-methoxy-2-oxoheptanoic acid
PubChem CID91618473
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name7-methoxy-2-oxoheptanoic acid
SMILESCOCCCCCC(=O)C(=O)O
InChIInChI=1S/C8H14O4/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
InChIKeyWIBCGNAQXMZZIV-UHFFFAOYSA-N
XLogP0.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,8-dimethoxyoctane-4,5-dione
CID 139993978
17-methoxyheptadecan-2-one
CID 59530855
12-methoxydodecanoyl 12-methoxydodecanoate
CID 57114790
2-oxotricosanoic acid
CID 5312932
2-oxoheptadecanoic acid
CID 5312901
8-bromooctanoic acid;8-methoxyoctanoic acid
CID 159933343
2-oxononadecanedioic acid
CID 19882771
2-oxotridecanedioic acid
CID 57104850
alumane;2-oxononadecanoic acid
CID 174495213
chromium;2-oxooctanoic acid
CID 174981458
4-(7-methoxyheptoxy)butanoic acid
CID 15409527
24-(4-methoxybutoxy)-20-oxotetracosanoic acid
CID 58527676

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-oxoheptanoic acid?
The IUPAC name of 7-methoxy-2-oxoheptanoic acid (CID 91618473) is 7-methoxy-2-oxoheptanoic acid.
What is the SMILES notation for 7-methoxy-2-oxoheptanoic acid?
The canonical SMILES for 7-methoxy-2-oxoheptanoic acid is COCCCCCC(=O)C(=O)O.
What is the InChIKey of 7-methoxy-2-oxoheptanoic acid?
The InChIKey is WIBCGNAQXMZZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11).
What are the key properties of 7-methoxy-2-oxoheptanoic acid?
7-methoxy-2-oxoheptanoic acid has a molecular weight of 174.20 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-oxoheptanoic acid is sourced from PubChem (CID 91618473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).