5-oxoheptanoic acid

C7H12O3 — CID 5282979

IUPAC5-oxoheptanoic acid
SMILESCCC(=O)CCCC(=O)O
InChIInChI=1S/C7H12O3/c1-2-6(8)4-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyPHADZMIQVBXNAW-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.22
Rot. Bonds5

About 5-oxoheptanoic acid

5-oxoheptanoic acid (PubChem CID 5282979) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 5-oxoheptanoic acid.

Molecular Properties

Compound Name5-oxoheptanoic acid
PubChem CID5282979
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name5-oxoheptanoic acid
SMILESCCC(=O)CCCC(=O)O
InChIInChI=1S/C7H12O3/c1-2-6(8)4-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyPHADZMIQVBXNAW-UHFFFAOYSA-N
XLogP1.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-oxoheptanoic acid?
The IUPAC name of 5-oxoheptanoic acid (CID 5282979) is 5-oxoheptanoic acid.
What is the SMILES notation for 5-oxoheptanoic acid?
The canonical SMILES for 5-oxoheptanoic acid is CCC(=O)CCCC(=O)O.
What is the InChIKey of 5-oxoheptanoic acid?
The InChIKey is PHADZMIQVBXNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-2-6(8)4-3-5-7(9)10/h2-5H2,1H3,(H,9,10).
What are the key properties of 5-oxoheptanoic acid?
5-oxoheptanoic acid has a molecular weight of 144.17 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxoheptanoic acid is sourced from PubChem (CID 5282979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).