1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C23H38O4 — CID 5353310

IUPAC1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(CO)CO
InChIInChI=1S/C23H38O4/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/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6+,10-9+,13-12+,16-15+
InChIKeyRCRCTBLIHCHWDZ-CGRWFSSPSA-N
MW378.55 g/mol
LogP5.03
Rot. Bonds17

About 1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 5353310) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
PubChem CID5353310
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(CO)CO
InChIInChI=1S/C23H38O4/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/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6+,10-9+,13-12+,16-15+
InChIKeyRCRCTBLIHCHWDZ-CGRWFSSPSA-N
XLogP5.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 5353310) is 1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
The InChIKey is RCRCTBLIHCHWDZ-CGRWFSSPSA-N. The full InChI is InChI=1S/C23H38O4/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/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6+,10-9+,13-12+,16-15+.
What are the key properties of 1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?
1,3-dihydroxypropan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate has a molecular weight of 378.55 g/mol, XLogP of 5.03, 17 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 (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 5353310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).