hex-3-enal

C6H10O — CID 23234

IUPAChex-3-enal
SMILESCCC=CCC=O
InChIInChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3
InChIKeyGXANMBISFKBPEX-UHFFFAOYSA-N
MW98.14 g/mol
LogP1.54
Rot. Bonds3

About hex-3-enal

hex-3-enal (PubChem CID 23234) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is hex-3-enal.

Molecular Properties

Compound Namehex-3-enal
PubChem CID23234
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Namehex-3-enal
SMILESCCC=CCC=O
InChIInChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3
InChIKeyGXANMBISFKBPEX-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

trans-2-Hexenal
CID 5281168
(E)-2-Pentenal
CID 5364752
Hexenal
CID 10460
(Z)-3-Hexenal
CID 643941
4-Heptenal, (4Z)-
CID 5362814
trans-4-Hexenal
CID 5283308
2-Pentenal
CID 12993
3-Hexenal
CID 643139
(3Z,6Z)-Nona-3,6-dienal
CID 5352808
4-Nonenal, (4E)-
CID 5283337
2-Hexenal, (2Z)-
CID 6428782
Hept-4-enal
CID 71590

Frequently Asked Questions

What is the IUPAC name of hex-3-enal?
The IUPAC name of hex-3-enal (CID 23234) is hex-3-enal.
What is the SMILES notation for hex-3-enal?
The canonical SMILES for hex-3-enal is CCC=CCC=O.
What is the InChIKey of hex-3-enal?
The InChIKey is GXANMBISFKBPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3.
What are the key properties of hex-3-enal?
hex-3-enal has a molecular weight of 98.14 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enal is sourced from PubChem (CID 23234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).