dodeca-2,3-dienal

C12H20O — CID 11810769

IUPACdodeca-2,3-dienal
SMILESCCCCCCCCC=C=CC=O
InChIInChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h9,11-12H,2-8H2,1H3
InChIKeyZAMVZZCVWRRCSB-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.65
Rot. Bonds8

About dodeca-2,3-dienal

dodeca-2,3-dienal (PubChem CID 11810769) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is dodeca-2,3-dienal.

Molecular Properties

Compound Namedodeca-2,3-dienal
PubChem CID11810769
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Namedodeca-2,3-dienal
SMILESCCCCCCCCC=C=CC=O
InChIInChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h9,11-12H,2-8H2,1H3
InChIKeyZAMVZZCVWRRCSB-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.65
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dodeca-2,3-dienal with MolForge

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

Launch Full Analysis

Related Compounds

tetradeca-2,3-dienal
CID 25179784
pentacosa-12,13-diene
CID 174365678
octadeca-5,6-diene
CID 141110817
dodeca-3,4-diene
CID 91492112
octadeca-2,3-dien-1-ol
CID 138969077
2,2-dimethyltrideca-3,4-diene
CID 134994881
bis(dec-1-ene);nonadeca-9,10-diene
CID 91436837
pentacosa-2,3-dienenitrile
CID 175148775
pentadeca-1,4,5-triene
CID 174394424
heptatriaconta-15,18,19-triene
CID 57100861
dodeca-4,5-dienenitrile
CID 121006720
decanal;decane
CID 157361056

Frequently Asked Questions

What is the IUPAC name of dodeca-2,3-dienal?
The IUPAC name of dodeca-2,3-dienal (CID 11810769) is dodeca-2,3-dienal.
What is the SMILES notation for dodeca-2,3-dienal?
The canonical SMILES for dodeca-2,3-dienal is CCCCCCCCC=C=CC=O.
What is the InChIKey of dodeca-2,3-dienal?
The InChIKey is ZAMVZZCVWRRCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h9,11-12H,2-8H2,1H3.
What are the key properties of dodeca-2,3-dienal?
dodeca-2,3-dienal has a molecular weight of 180.29 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodeca-2,3-dienal is sourced from PubChem (CID 11810769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).