4-oxohexanal

C6H10O2 — CID 5323605

IUPAC4-oxohexanal
SMILESCCC(=O)CCC=O
InChIInChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h5H,2-4H2,1H3
InChIKeyKKOFYQBBUSZDKJ-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.94
Rot. Bonds4

About 4-oxohexanal

4-oxohexanal (PubChem CID 5323605) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 4-oxohexanal.

Molecular Properties

Compound Name4-oxohexanal
PubChem CID5323605
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name4-oxohexanal
SMILESCCC(=O)CCC=O
InChIInChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h5H,2-4H2,1H3
InChIKeyKKOFYQBBUSZDKJ-UHFFFAOYSA-N
XLogP0.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxohexanal?
The IUPAC name of 4-oxohexanal (CID 5323605) is 4-oxohexanal.
What is the SMILES notation for 4-oxohexanal?
The canonical SMILES for 4-oxohexanal is CCC(=O)CCC=O.
What is the InChIKey of 4-oxohexanal?
The InChIKey is KKOFYQBBUSZDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h5H,2-4H2,1H3.
What are the key properties of 4-oxohexanal?
4-oxohexanal has a molecular weight of 114.14 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxohexanal is sourced from PubChem (CID 5323605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).