1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

C25H40O4 — CID 53480970

IUPAC1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)CO
InChIInChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h6-7,9-10,12-13,15-16,18-19,24,26-27H,2-5,8,11,14,17,20-23H2,1H3/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyNPZWSBAEZZLYQU-WMPRHZDHSA-N
MW404.59 g/mol
LogP5.58
Rot. Bonds18

About 1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 53480970) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
PubChem CID53480970
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)CO
InChIInChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h6-7,9-10,12-13,15-16,18-19,24,26-27H,2-5,8,11,14,17,20-23H2,1H3/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyNPZWSBAEZZLYQU-WMPRHZDHSA-N
XLogP5.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate 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 1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (CID 53480970) is 1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
The InChIKey is NPZWSBAEZZLYQU-WMPRHZDHSA-N. The full InChI is InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h6-7,9-10,12-13,15-16,18-19,24,26-27H,2-5,8,11,14,17,20-23H2,1H3/b7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of 1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?
1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 404.59 g/mol, XLogP of 5.58, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 53480970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).