3-oxotetradecanal

C14H26O2 — CID 14443308

IUPAC3-oxotetradecanal
SMILESCCCCCCCCCCCC(=O)CC=O
InChIInChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3
InChIKeyXLYLQUQHYUOPIW-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.07
Rot. Bonds12

About 3-oxotetradecanal

3-oxotetradecanal (PubChem CID 14443308) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-oxotetradecanal.

Molecular Properties

Compound Name3-oxotetradecanal
PubChem CID14443308
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-oxotetradecanal
SMILESCCCCCCCCCCCC(=O)CC=O
InChIInChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3
InChIKeyXLYLQUQHYUOPIW-UHFFFAOYSA-N
XLogP4.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-oxotetradecanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-oxotetradecanal?
The IUPAC name of 3-oxotetradecanal (CID 14443308) is 3-oxotetradecanal.
What is the SMILES notation for 3-oxotetradecanal?
The canonical SMILES for 3-oxotetradecanal is CCCCCCCCCCCC(=O)CC=O.
What is the InChIKey of 3-oxotetradecanal?
The InChIKey is XLYLQUQHYUOPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3.
What are the key properties of 3-oxotetradecanal?
3-oxotetradecanal has a molecular weight of 226.36 g/mol, XLogP of 4.07, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxotetradecanal is sourced from PubChem (CID 14443308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).