3-oxoheptanal

C7H12O2 — CID 14786267

IUPAC3-oxoheptanal
SMILESCCCCC(=O)CC=O
InChIInChI=1S/C7H12O2/c1-2-3-4-7(9)5-6-8/h6H,2-5H2,1H3
InChIKeyUASAWGBVUPVOKD-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.33
Rot. Bonds5

About 3-oxoheptanal

3-oxoheptanal (PubChem CID 14786267) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-oxoheptanal.

Molecular Properties

Compound Name3-oxoheptanal
PubChem CID14786267
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-oxoheptanal
SMILESCCCCC(=O)CC=O
InChIInChI=1S/C7H12O2/c1-2-3-4-7(9)5-6-8/h6H,2-5H2,1H3
InChIKeyUASAWGBVUPVOKD-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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Heptanal
CID 8130
Houttuynin
CID 122640
3-oxo-Tetradecanal
CID 14443308
4-Oxononanal
CID 156288
3-Oxodecanal
CID 22365179
5-Oxooctanal
CID 12538121
6-Oxoheptanal
CID 11007917
Heptanedial
CID 104428
4-Oxohexanal
CID 5323605
4-Oxodecanal
CID 6428959
Hexanal, 2-oxo-
CID 142755
Heptanal-d14
CID 71317205

Frequently Asked Questions

What is the IUPAC name of 3-oxoheptanal?
The IUPAC name of 3-oxoheptanal (CID 14786267) is 3-oxoheptanal.
What is the SMILES notation for 3-oxoheptanal?
The canonical SMILES for 3-oxoheptanal is CCCCC(=O)CC=O.
What is the InChIKey of 3-oxoheptanal?
The InChIKey is UASAWGBVUPVOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-3-4-7(9)5-6-8/h6H,2-5H2,1H3.
What are the key properties of 3-oxoheptanal?
3-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 3-oxoheptanal is sourced from PubChem (CID 14786267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).