3-oxotridec-12-enal

C13H22O2 — CID 87731715

IUPAC3-oxotridec-12-enal
SMILESC=CCCCCCCCCC(=O)CC=O
InChIInChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-13(15)11-12-14/h2,12H,1,3-11H2
InChIKeyUPHAWNIJMYAMRJ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.45
Rot. Bonds11

About 3-oxotridec-12-enal

3-oxotridec-12-enal (PubChem CID 87731715) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-oxotridec-12-enal.

Molecular Properties

Compound Name3-oxotridec-12-enal
PubChem CID87731715
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-oxotridec-12-enal
SMILESC=CCCCCCCCCC(=O)CC=O
InChIInChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-13(15)11-12-14/h2,12H,1,3-11H2
InChIKeyUPHAWNIJMYAMRJ-UHFFFAOYSA-N
XLogP3.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.45
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxotridec-12-enal?
The IUPAC name of 3-oxotridec-12-enal (CID 87731715) is 3-oxotridec-12-enal.
What is the SMILES notation for 3-oxotridec-12-enal?
The canonical SMILES for 3-oxotridec-12-enal is C=CCCCCCCCCC(=O)CC=O.
What is the InChIKey of 3-oxotridec-12-enal?
The InChIKey is UPHAWNIJMYAMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-13(15)11-12-14/h2,12H,1,3-11H2.
What are the key properties of 3-oxotridec-12-enal?
3-oxotridec-12-enal has a molecular weight of 210.32 g/mol, XLogP of 3.45, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxotridec-12-enal is sourced from PubChem (CID 87731715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).