octanal

C8H16O — CID 454

IUPACoctanal
SMILESCCCCCCCC=O
InChIInChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
InChIKeyNUJGJRNETVAIRJ-UHFFFAOYSA-N
MW128.22 g/mol
LogP2.55
Rot. Bonds6

About octanal

octanal (PubChem CID 454) has the molecular formula C8H16O and a molecular weight of 128.22 g/mol. Its IUPAC name is octanal.

Molecular Properties

Compound Nameoctanal
PubChem CID454
Molecular FormulaC8H16O
Molecular Weight128.22 g/mol
Exact Mass128.12
IUPAC Nameoctanal
SMILESCCCCCCCC=O
InChIInChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
InChIKeyNUJGJRNETVAIRJ-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 52.55
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
Nonanal
CID 31289
Decanal
CID 8175
Tetradecanal
CID 31291
Dodecanal
CID 8194
Undecanal
CID 8186
Hexadecanal
CID 984
2-Methylundecanal
CID 61031
Pentadecanal
CID 17697
Tridecanal
CID 25311
2-Methyloctanal
CID 24583
12-Methyltridecanal
CID 3018619

Frequently Asked Questions

What is the IUPAC name of octanal?
The IUPAC name of octanal (CID 454) is octanal.
What is the SMILES notation for octanal?
The canonical SMILES for octanal is CCCCCCCC=O.
What is the InChIKey of octanal?
The InChIKey is NUJGJRNETVAIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3.
What are the key properties of octanal?
octanal has a molecular weight of 128.22 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octanal is sourced from PubChem (CID 454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).