1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate

C23H40O4 — CID 42629562

IUPAC1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate
SMILESCCCCCCCCCCCCC/C=C/C=C/C=C/C(=O)OC(CO)CO
InChIInChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h14-19,22,24-25H,2-13,20-21H2,1H3/b15-14+,17-16+,19-18+
InChIKeyQOXWFSUOLQGZGX-CJBMEHDJSA-N
MW380.57 g/mol
LogP5.25
Rot. Bonds18

About 1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate

1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate (PubChem CID 42629562) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate
PubChem CID42629562
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate
SMILESCCCCCCCCCCCCC/C=C/C=C/C=C/C(=O)OC(CO)CO
InChIInChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h14-19,22,24-25H,2-13,20-21H2,1H3/b15-14+,17-16+,19-18+
InChIKeyQOXWFSUOLQGZGX-CJBMEHDJSA-N
XLogP5.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 13-(3-pentyloxiran-2-yl)trideca-2,4,6-trienoate
CID 53442610
1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 171803230
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
[1-[(2S)-2-docosa-2,4,6,8,10,12-hexaenoyloxy-3-hydroxypropoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87522859
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
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
CID 139917793
3-docosa-2,4,6,8,10,12-hexaenoyloxy-4-(trimethylazaniumyl)butanoate
CID 57357158
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
icosa-2,4-dieneperoxoic acid
CID 174983513

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate (CID 42629562) is 1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate is CCCCCCCCCCCCC/C=C/C=C/C=C/C(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate?
The InChIKey is QOXWFSUOLQGZGX-CJBMEHDJSA-N. The full InChI is InChI=1S/C23H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h14-19,22,24-25H,2-13,20-21H2,1H3/b15-14+,17-16+,19-18+.
What are the key properties of 1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate?
1,3-dihydroxypropan-2-yl (2E,4E,6E)-icosa-2,4,6-trienoate has a molecular weight of 380.57 g/mol, XLogP of 5.25, 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 (2E,4E,6E)-icosa-2,4,6-trienoate is sourced from PubChem (CID 42629562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).