1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate

C25H38O4 — CID 171803230

IUPAC1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OC(O)C(C)O
InChIInChI=1S/C25H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)29-25(28)23(2)26/h11-23,25-26,28H,3-10H2,1-2H3/b12-11+,14-13+,16-15+,18-17+,20-19+,22-21+
InChIKeyYTHCAEWEZUZKHB-TYYHYDAASA-N
MW402.58 g/mol
LogP5.71
Rot. Bonds16

About 1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate

1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate (PubChem CID 171803230) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

Compound Name1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
PubChem CID171803230
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OC(O)C(C)O
InChIInChI=1S/C25H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)29-25(28)23(2)26/h11-23,25-26,28H,3-10H2,1-2H3/b12-11+,14-13+,16-15+,18-17+,20-19+,22-21+
InChIKeyYTHCAEWEZUZKHB-TYYHYDAASA-N
XLogP5.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate
CID 42629562
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 19877466
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate
CID 88995666
2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
CID 87090820
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
(pentanoylamino) docosa-2,4,6,8,10,12-hexaenoate
CID 175974369
icosa-2,4-dieneperoxoic acid
CID 174983513
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
methyl 14,15-dihydroxyicosa-2,4,6-trienoate
CID 54363707

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The IUPAC name of 1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate (CID 171803230) is 1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate.
What is the SMILES notation for 1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The canonical SMILES for 1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate is CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OC(O)C(C)O.
What is the InChIKey of 1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
The InChIKey is YTHCAEWEZUZKHB-TYYHYDAASA-N. The full InChI is InChI=1S/C25H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)29-25(28)23(2)26/h11-23,25-26,28H,3-10H2,1-2H3/b12-11+,14-13+,16-15+,18-17+,20-19+,22-21+.
What are the key properties of 1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate?
1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 402.58 g/mol, XLogP of 5.71, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 171803230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).