propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate

C25H38O2 — CID 45275306

IUPACpropyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate
SMILESCCC/C=C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OCCC
InChIInChI=1S/C25H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h6-9,11-12,14-15,17-18,20-21H,3-5,10,13,16,19,22-24H2,1-2H3/b7-6+,9-8+,12-11+,15-14+,18-17+,21-20+
InChIKeyHVZCFTLLYWXLSF-YBROYEHISA-N
MW370.58 g/mol
LogP7.42
Rot. Bonds16

About propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate

propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate (PubChem CID 45275306) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate.

Molecular Properties

Compound Namepropyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate
PubChem CID45275306
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Namepropyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate
SMILESCCC/C=C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OCCC
InChIInChI=1S/C25H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h6-9,11-12,14-15,17-18,20-21H,3-5,10,13,16,19,22-24H2,1-2H3/b7-6+,9-8+,12-11+,15-14+,18-17+,21-20+
InChIKeyHVZCFTLLYWXLSF-YBROYEHISA-N
XLogP7.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate with MolForge

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Related Compounds

propyl (9Z,12Z)-hexadeca-9,12-dienoate
CID 91694369
propyl icosa-8,11,14-trienoate
CID 54202296
docosa-4,7,10,14,16,18-hexaenoic acid
CID 123967025
nona-3,6-dienyl butanoate
CID 175586179
dihexadecyl oct-4-enedioate
CID 173208049
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
[2-[(9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropyl] (E)-docos-11-enoate
CID 134736500
2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate
CID 54467416
[2-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
CID 138280787
butyl (E)-dec-4-enoate
CID 88959422
methyl (Z)-oct-4-enoate
CID 5352774
[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 138248057

Frequently Asked Questions

What is the IUPAC name of propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate?
The IUPAC name of propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate (CID 45275306) is propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate.
What is the SMILES notation for propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate?
The canonical SMILES for propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate is CCC/C=C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OCCC.
What is the InChIKey of propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate?
The InChIKey is HVZCFTLLYWXLSF-YBROYEHISA-N. The full InChI is InChI=1S/C25H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h6-9,11-12,14-15,17-18,20-21H,3-5,10,13,16,19,22-24H2,1-2H3/b7-6+,9-8+,12-11+,15-14+,18-17+,21-20+.
What are the key properties of propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate?
propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate has a molecular weight of 370.58 g/mol, XLogP of 7.42, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4E,7E,10E,13E,16E,18E)-docosa-4,7,10,13,16,18-hexaenoate is sourced from PubChem (CID 45275306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).