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

C23H38O6 — CID 146014764

IUPAC1,3-dihydroxypropan-2-yl (5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate
SMILESCCCCC/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)OC(CO)CO)OO
InChIInChI=1S/C23H38O6/c1-2-3-4-5-10-13-16-21(29-27)17-14-11-8-6-7-9-12-15-18-23(26)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-25,27H,2-6,12,15-16,18-20H2,1H3/b9-7-,11-8-,13-10-,17-14+
InChIKeyDRKQAMJEQFTELM-VXBMJZGYSA-N
MW410.55 g/mol
LogP4.50
Rot. Bonds18

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

1,3-dihydroxypropan-2-yl (5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate (PubChem CID 146014764) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate
PubChem CID146014764
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name1,3-dihydroxypropan-2-yl (5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate
SMILESCCCCC/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)OC(CO)CO)OO
InChIInChI=1S/C23H38O6/c1-2-3-4-5-10-13-16-21(29-27)17-14-11-8-6-7-9-12-15-18-23(26)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-25,27H,2-6,12,15-16,18-20H2,1H3/b9-7-,11-8-,13-10-,17-14+
InChIKeyDRKQAMJEQFTELM-VXBMJZGYSA-N
XLogP4.50
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate (CID 146014764) is 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate is CCCCC/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)OC(CO)CO)OO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate?
The InChIKey is DRKQAMJEQFTELM-VXBMJZGYSA-N. The full InChI is InChI=1S/C23H38O6/c1-2-3-4-5-10-13-16-21(29-27)17-14-11-8-6-7-9-12-15-18-23(26)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-25,27H,2-6,12,15-16,18-20H2,1H3/b9-7-,11-8-,13-10-,17-14+.
What are the key properties of 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate?
1,3-dihydroxypropan-2-yl (5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate has a molecular weight of 410.55 g/mol, XLogP of 4.50, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate is sourced from PubChem (CID 146014764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).