6-methoxy-3-oxohexanoic acid

C7H12O4 — CID 57018252

IUPAC6-methoxy-3-oxohexanoic acid
SMILESCOCCCC(=O)CC(=O)O
InChIInChI=1S/C7H12O4/c1-11-4-2-3-6(8)5-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyKKCDLUBZLUAFAF-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.46
Rot. Bonds6

About 6-methoxy-3-oxohexanoic acid

6-methoxy-3-oxohexanoic acid (PubChem CID 57018252) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 6-methoxy-3-oxohexanoic acid.

Molecular Properties

Compound Name6-methoxy-3-oxohexanoic acid
PubChem CID57018252
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name6-methoxy-3-oxohexanoic acid
SMILESCOCCCC(=O)CC(=O)O
InChIInChI=1S/C7H12O4/c1-11-4-2-3-6(8)5-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyKKCDLUBZLUAFAF-UHFFFAOYSA-N
XLogP0.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,16-dioxooctadecanedioic acid
CID 22644280
1-bromo-5-methoxypentan-2-one
CID 12794990
methyl 4-methoxybutanoate
CID 542317
1-methoxynonan-4-one
CID 65091900
4-(3-methoxypropoxy)butanoic acid
CID 60918159
1,8-dimethoxyoctane-4,5-dione
CID 139993978
1-(dimethylamino)-5-methoxypentan-2-one
CID 114854087
4-(7-methoxyheptoxy)butanoic acid
CID 15409527
24-(4-methoxybutoxy)-20-oxotetracosanoic acid
CID 58527676
4-methoxybutanamide
CID 22414177
1-(dimethylamino)-6-methoxyhexan-3-one
CID 114854223
4-methoxybutanamide;hydrochloride
CID 141117964

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-oxohexanoic acid?
The IUPAC name of 6-methoxy-3-oxohexanoic acid (CID 57018252) is 6-methoxy-3-oxohexanoic acid.
What is the SMILES notation for 6-methoxy-3-oxohexanoic acid?
The canonical SMILES for 6-methoxy-3-oxohexanoic acid is COCCCC(=O)CC(=O)O.
What is the InChIKey of 6-methoxy-3-oxohexanoic acid?
The InChIKey is KKCDLUBZLUAFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-11-4-2-3-6(8)5-7(9)10/h2-5H2,1H3,(H,9,10).
What are the key properties of 6-methoxy-3-oxohexanoic acid?
6-methoxy-3-oxohexanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-oxohexanoic acid is sourced from PubChem (CID 57018252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).