6-methoxy-6-oxohexanoic acid

C7H12O4 — CID 12328

IUPAC6-methoxy-6-oxohexanoic acid
SMILESCOC(=O)CCCCC(=O)O
InChIInChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKeyUOBSVARXACCLLH-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.80
Rot. Bonds5

About 6-methoxy-6-oxohexanoic acid

6-methoxy-6-oxohexanoic acid (PubChem CID 12328) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 6-methoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-methoxy-6-oxohexanoic acid
PubChem CID12328
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name6-methoxy-6-oxohexanoic acid
SMILESCOC(=O)CCCCC(=O)O
InChIInChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKeyUOBSVARXACCLLH-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Adipic Acid
CID 196
Hexanoic Acid
CID 8892
Dimethyladipate
CID 12329
Methyl hexanoate
CID 7824
1-Ethyl hexanedioate
CID 12295
6-Hydroxyhexanoic Acid
CID 14490
Methyl hydrogen heptane-1,7-dioate
CID 88467
Hexanoic acid, 6-hydroxy-, methyl ester
CID 3083855
Hexanedioic acid, potassium salt (1:?)
CID 23682960
Hexanedioic acid, sodium salt (1:)
CID 87066922
6-Hydroxyhexanoate
CID 5460267
2-Fluorohexanoic acid
CID 98165

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-6-oxohexanoic acid?
The IUPAC name of 6-methoxy-6-oxohexanoic acid (CID 12328) is 6-methoxy-6-oxohexanoic acid.
What is the SMILES notation for 6-methoxy-6-oxohexanoic acid?
The canonical SMILES for 6-methoxy-6-oxohexanoic acid is COC(=O)CCCCC(=O)O.
What is the InChIKey of 6-methoxy-6-oxohexanoic acid?
The InChIKey is UOBSVARXACCLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9).
What are the key properties of 6-methoxy-6-oxohexanoic acid?
6-methoxy-6-oxohexanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-6-oxohexanoic acid is sourced from PubChem (CID 12328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).