7-hydroxy-2-oxoheptanal

C7H12O3 — CID 19737750

IUPAC7-hydroxy-2-oxoheptanal
SMILESO=CC(=O)CCCCCO
InChIInChI=1S/C7H12O3/c8-5-3-1-2-4-7(10)6-9/h6,8H,1-5H2
InChIKeyLHNKIZAXFUBZSW-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.31
Rot. Bonds6

About 7-hydroxy-2-oxoheptanal

7-hydroxy-2-oxoheptanal (PubChem CID 19737750) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 7-hydroxy-2-oxoheptanal.

Molecular Properties

Compound Name7-hydroxy-2-oxoheptanal
PubChem CID19737750
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name7-hydroxy-2-oxoheptanal
SMILESO=CC(=O)CCCCCO
InChIInChI=1S/C7H12O3/c8-5-3-1-2-4-7(10)6-9/h6,8H,1-5H2
InChIKeyLHNKIZAXFUBZSW-UHFFFAOYSA-N
XLogP0.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-oxoheptanal?
The IUPAC name of 7-hydroxy-2-oxoheptanal (CID 19737750) is 7-hydroxy-2-oxoheptanal.
What is the SMILES notation for 7-hydroxy-2-oxoheptanal?
The canonical SMILES for 7-hydroxy-2-oxoheptanal is O=CC(=O)CCCCCO.
What is the InChIKey of 7-hydroxy-2-oxoheptanal?
The InChIKey is LHNKIZAXFUBZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c8-5-3-1-2-4-7(10)6-9/h6,8H,1-5H2.
What are the key properties of 7-hydroxy-2-oxoheptanal?
7-hydroxy-2-oxoheptanal has a molecular weight of 144.17 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-oxoheptanal is sourced from PubChem (CID 19737750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).