hexanal

C6H12O — CID 6184

IUPAChexanal
SMILESCCCCCC=O
InChIInChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
InChIKeyJARKCYVAAOWBJS-UHFFFAOYSA-N
MW100.16 g/mol
LogP1.77
Rot. Bonds4

About hexanal

hexanal (PubChem CID 6184) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol. Its IUPAC name is hexanal.

Molecular Properties

Compound Namehexanal
PubChem CID6184
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Namehexanal
SMILESCCCCCC=O
InChIInChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
InChIKeyJARKCYVAAOWBJS-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Heptanal
CID 8130
Pentanal
CID 8063
2-Methylhexanal
CID 102515
5-Methylhexan-1-al
CID 15827
Hexanedial
CID 70620
Heptanedial
CID 104428
4-Oxohexanal
CID 5323605
Hexanal, 6-fluoro-
CID 9769
Hexanal-D12
CID 71317235
Hexanal, 2-oxo-
CID 142755
(2S)-2-methylhexanal
CID 10975455
5,5-Difluorohexanal
CID 54564000

Frequently Asked Questions

What is the IUPAC name of hexanal?
The IUPAC name of hexanal (CID 6184) is hexanal.
What is the SMILES notation for hexanal?
The canonical SMILES for hexanal is CCCCCC=O.
What is the InChIKey of hexanal?
The InChIKey is JARKCYVAAOWBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3.
What are the key properties of hexanal?
hexanal has a molecular weight of 100.16 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexanal is sourced from PubChem (CID 6184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).