(14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal

C29H56N2O — CID 170069350

IUPAC(14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal
SMILESC/C=C\CCCC/C=C/CCCC(CCCCCCCCC=O)CCN(C)CCN(C)C
InChIInChI=1S/C29H56N2O/c1-5-6-7-8-9-10-11-13-16-19-22-29(24-25-31(4)27-26-30(2)3)23-20-17-14-12-15-18-21-28-32/h5-6,11,13,28-29H,7-10,12,14-27H2,1-4H3/b6-5-,13-11+
InChIKeyVMNSNHXVNDQKMU-SAJBRBQFSA-N
MW448.78 g/mol
LogP7.67
Rot. Bonds24

About (14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal

(14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal (PubChem CID 170069350) has the molecular formula C29H56N2O and a molecular weight of 448.78 g/mol. Its IUPAC name is (14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal.

Molecular Properties

Compound Name(14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal
PubChem CID170069350
Molecular FormulaC29H56N2O
Molecular Weight448.78 g/mol
Exact Mass448.44
IUPAC Name(14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal
SMILESC/C=C\CCCC/C=C/CCCC(CCCCCCCCC=O)CCN(C)CCN(C)C
InChIInChI=1S/C29H56N2O/c1-5-6-7-8-9-10-11-13-16-19-22-29(24-25-31(4)27-26-30(2)3)23-20-17-14-12-15-18-21-28-32/h5-6,11,13,28-29H,7-10,12,14-27H2,1-4H3/b6-5-,13-11+
InChIKeyVMNSNHXVNDQKMU-SAJBRBQFSA-N
XLogP7.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal 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 (14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal?
The IUPAC name of (14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal (CID 170069350) is (14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal.
What is the SMILES notation for (14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal?
The canonical SMILES for (14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal is C/C=C\CCCC/C=C/CCCC(CCCCCCCCC=O)CCN(C)CCN(C)C.
What is the InChIKey of (14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal?
The InChIKey is VMNSNHXVNDQKMU-SAJBRBQFSA-N. The full InChI is InChI=1S/C29H56N2O/c1-5-6-7-8-9-10-11-13-16-19-22-29(24-25-31(4)27-26-30(2)3)23-20-17-14-12-15-18-21-28-32/h5-6,11,13,28-29H,7-10,12,14-27H2,1-4H3/b6-5-,13-11+.
What are the key properties of (14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal?
(14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal has a molecular weight of 448.78 g/mol, XLogP of 7.67, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14E,20Z)-10-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]docosa-14,20-dienal is sourced from PubChem (CID 170069350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).