2-oxohex-5-enal

C6H8O2 — CID 19994379

IUPAC2-oxohex-5-enal
SMILESC=CCCC(=O)C=O
InChIInChI=1S/C6H8O2/c1-2-3-4-6(8)5-7/h2,5H,1,3-4H2
InChIKeyCZGARDOVOSNHGG-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.72
Rot. Bonds4

About 2-oxohex-5-enal

2-oxohex-5-enal (PubChem CID 19994379) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-oxohex-5-enal.

Molecular Properties

Compound Name2-oxohex-5-enal
PubChem CID19994379
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-oxohex-5-enal
SMILESC=CCCC(=O)C=O
InChIInChI=1S/C6H8O2/c1-2-3-4-6(8)5-7/h2,5H,1,3-4H2
InChIKeyCZGARDOVOSNHGG-UHFFFAOYSA-N
XLogP0.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Hexenal
CID 69817
6-Heptenal
CID 5283320
2-Oxopent-4-enal
CID 18359433
6-Oxohex-5-enal
CID 54526732
6-Heptene-1,3-dione
CID 87380336
3,3-Difluoro-2-oxohex-5-enal
CID 137507204
4-Oxodec-9-en-5-ynal
CID 135043051
6-Fluorohex-5-enal
CID 71325480
5-Hexenal, 4-oxo-
CID 12180513
3-(Oxomethylidene)hex-5-enal
CID 56632911
3-Oxohept-5-enal
CID 59956195
Formaldehyde;hex-5-en-2-one
CID 87394065

Frequently Asked Questions

What is the IUPAC name of 2-oxohex-5-enal?
The IUPAC name of 2-oxohex-5-enal (CID 19994379) is 2-oxohex-5-enal.
What is the SMILES notation for 2-oxohex-5-enal?
The canonical SMILES for 2-oxohex-5-enal is C=CCCC(=O)C=O.
What is the InChIKey of 2-oxohex-5-enal?
The InChIKey is CZGARDOVOSNHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-2-3-4-6(8)5-7/h2,5H,1,3-4H2.
What are the key properties of 2-oxohex-5-enal?
2-oxohex-5-enal has a molecular weight of 112.13 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxohex-5-enal is sourced from PubChem (CID 19994379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).