6-oxoheptanal

C7H12O2 — CID 11007917

IUPAC6-oxoheptanal
SMILESCC(=O)CCCCC=O
InChIInChI=1S/C7H12O2/c1-7(9)5-3-2-4-6-8/h6H,2-5H2,1H3
InChIKeyVAMUJZGXPJBNCL-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.33
Rot. Bonds5

About 6-oxoheptanal

6-oxoheptanal (PubChem CID 11007917) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 6-oxoheptanal.

Molecular Properties

Compound Name6-oxoheptanal
PubChem CID11007917
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name6-oxoheptanal
SMILESCC(=O)CCCCC=O
InChIInChI=1S/C7H12O2/c1-7(9)5-3-2-4-6-8/h6H,2-5H2,1H3
InChIKeyVAMUJZGXPJBNCL-UHFFFAOYSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxoheptanal?
The IUPAC name of 6-oxoheptanal (CID 11007917) is 6-oxoheptanal.
What is the SMILES notation for 6-oxoheptanal?
The canonical SMILES for 6-oxoheptanal is CC(=O)CCCCC=O.
What is the InChIKey of 6-oxoheptanal?
The InChIKey is VAMUJZGXPJBNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-7(9)5-3-2-4-6-8/h6H,2-5H2,1H3.
What are the key properties of 6-oxoheptanal?
6-oxoheptanal has a molecular weight of 128.17 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxoheptanal is sourced from PubChem (CID 11007917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).