1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

C23H38O5 — CID 53477519

IUPAC1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
SMILESCCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIInChI=1S/C23H38O5/c1-2-3-4-5-10-13-16-21(26)17-14-11-8-6-7-9-12-15-18-23(27)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-26H,2-6,12,15-16,18-20H2,1H3/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1
InChIKeyVOBREYBFMGVDHP-KUJNIBRASA-N
MW394.55 g/mol
LogP4.00
Rot. Bonds17

About 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate (PubChem CID 53477519) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
PubChem CID53477519
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
SMILESCCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChIInChI=1S/C23H38O5/c1-2-3-4-5-10-13-16-21(26)17-14-11-8-6-7-9-12-15-18-23(27)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-26H,2-6,12,15-16,18-20H2,1H3/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1
InChIKeyVOBREYBFMGVDHP-KUJNIBRASA-N
XLogP4.00
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate (CID 53477519) is 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate is CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?
The InChIKey is VOBREYBFMGVDHP-KUJNIBRASA-N. The full InChI is InChI=1S/C23H38O5/c1-2-3-4-5-10-13-16-21(26)17-14-11-8-6-7-9-12-15-18-23(27)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-26H,2-6,12,15-16,18-20H2,1H3/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1.
What are the key properties of 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?
1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate has a molecular weight of 394.55 g/mol, XLogP of 4.00, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate is sourced from PubChem (CID 53477519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).