3-oxohept-6-enal

C7H10O2 — CID 87380336

IUPAC3-oxohept-6-enal
SMILESC=CCCC(=O)CC=O
InChIInChI=1S/C7H10O2/c1-2-3-4-7(9)5-6-8/h2,6H,1,3-5H2
InChIKeyNOVPNCMFSUTZBF-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.11
Rot. Bonds5

About 3-oxohept-6-enal

3-oxohept-6-enal (PubChem CID 87380336) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 3-oxohept-6-enal.

Molecular Properties

Compound Name3-oxohept-6-enal
PubChem CID87380336
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name3-oxohept-6-enal
SMILESC=CCCC(=O)CC=O
InChIInChI=1S/C7H10O2/c1-2-3-4-7(9)5-6-8/h2,6H,1,3-5H2
InChIKeyNOVPNCMFSUTZBF-UHFFFAOYSA-N
XLogP1.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.11
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxohept-6-enal?
The IUPAC name of 3-oxohept-6-enal (CID 87380336) is 3-oxohept-6-enal.
What is the SMILES notation for 3-oxohept-6-enal?
The canonical SMILES for 3-oxohept-6-enal is C=CCCC(=O)CC=O.
What is the InChIKey of 3-oxohept-6-enal?
The InChIKey is NOVPNCMFSUTZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-2-3-4-7(9)5-6-8/h2,6H,1,3-5H2.
What are the key properties of 3-oxohept-6-enal?
3-oxohept-6-enal has a molecular weight of 126.15 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxohept-6-enal is sourced from PubChem (CID 87380336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).