triacontanal

C30H60O — CID 3084375

IUPACtriacontanal
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-29H2,1H3
InChIKeyCGNVIRPGBUXJES-UHFFFAOYSA-N
MW436.81 g/mol
LogP11.13
Rot. Bonds28

About triacontanal

triacontanal (PubChem CID 3084375) has the molecular formula C30H60O and a molecular weight of 436.81 g/mol. Its IUPAC name is triacontanal.

Molecular Properties

Compound Nametriacontanal
PubChem CID3084375
Molecular FormulaC30H60O
Molecular Weight436.81 g/mol
Exact Mass436.46
IUPAC Nametriacontanal
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-29H2,1H3
InChIKeyCGNVIRPGBUXJES-UHFFFAOYSA-N
XLogP11.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.81
LogP ≤ 511.13
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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Frequently Asked Questions

What is the IUPAC name of triacontanal?
The IUPAC name of triacontanal (CID 3084375) is triacontanal.
What is the SMILES notation for triacontanal?
The canonical SMILES for triacontanal is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O.
What is the InChIKey of triacontanal?
The InChIKey is CGNVIRPGBUXJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h30H,2-29H2,1H3.
What are the key properties of triacontanal?
triacontanal has a molecular weight of 436.81 g/mol, XLogP of 11.13, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triacontanal is sourced from PubChem (CID 3084375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).