7-oxooctanoic acid

C8H14O3 — CID 26464

IUPAC7-oxooctanoic acid
SMILESCC(=O)CCCCCC(=O)O
InChIInChI=1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11)
InChIKeyOSAHCBHKCKPJGI-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.61
Rot. Bonds6

About 7-oxooctanoic acid

7-oxooctanoic acid (PubChem CID 26464) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 7-oxooctanoic acid.

Molecular Properties

Compound Name7-oxooctanoic acid
PubChem CID26464
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name7-oxooctanoic acid
SMILESCC(=O)CCCCCC(=O)O
InChIInChI=1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11)
InChIKeyOSAHCBHKCKPJGI-UHFFFAOYSA-N
XLogP1.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Octanoic Acid
CID 379
Decanoic Acid
CID 2969
Lauric Acid
CID 3893
Nonanoic Acid
CID 8158
Palmitic Acid
CID 985
Azelaic Acid
CID 2266
Stearic Acid
CID 5281
Heptanoic Acid
CID 8094
Myristic Acid
CID 11005
Sebacic Acid
CID 5192
Undecanoic Acid
CID 8180
Suberic acid
CID 10457

Frequently Asked Questions

What is the IUPAC name of 7-oxooctanoic acid?
The IUPAC name of 7-oxooctanoic acid (CID 26464) is 7-oxooctanoic acid.
What is the SMILES notation for 7-oxooctanoic acid?
The canonical SMILES for 7-oxooctanoic acid is CC(=O)CCCCCC(=O)O.
What is the InChIKey of 7-oxooctanoic acid?
The InChIKey is OSAHCBHKCKPJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(9)5-3-2-4-6-8(10)11/h2-6H2,1H3,(H,10,11).
What are the key properties of 7-oxooctanoic acid?
7-oxooctanoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxooctanoic acid is sourced from PubChem (CID 26464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).