4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid

C37H72O5 — CID 87446564

IUPAC4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)C(CCCCCCCCCCCCCC)CC(O)CO
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(37(41)42)36(40)33(31-34(39)32-38)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h33-35,38-39H,3-32H2,1-2H3,(H,41,42)
InChIKeyQFLLDBVCFDATIG-UHFFFAOYSA-N
MW596.98 g/mol
LogP10.58
Rot. Bonds34

About 4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid

4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid (PubChem CID 87446564) has the molecular formula C37H72O5 and a molecular weight of 596.98 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid
PubChem CID87446564
Molecular FormulaC37H72O5
Molecular Weight596.98 g/mol
Exact Mass596.54
IUPAC Name4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)C(CCCCCCCCCCCCCC)CC(O)CO
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(37(41)42)36(40)33(31-34(39)32-38)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h33-35,38-39H,3-32H2,1-2H3,(H,41,42)
InChIKeyQFLLDBVCFDATIG-UHFFFAOYSA-N
XLogP10.58
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 510.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-hexadecylicosanoic acid;propane-1,2,3-triol
CID 175484850
12-hydroxy-2-(hydroxymethyl)octadecanoic acid
CID 162814752
acetyl 2-(2,3-dihydroxypropyl)octadecanoate
CID 91328519
carbonic acid;octane-1,2-diol
CID 87196944
2-(2,3-dihydroxypropyl)decanoic acid;2,3-dihydroxypropyl octanoate
CID 175690689
2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid
CID 157476858
(Z,12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid
CID 87293567
(12R)-2-(2,3-dihydroxypropyl)-12-hydroxyoctadec-9-enoic acid
CID 54250434
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid?
The IUPAC name of 4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid (CID 87446564) is 4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid.
What is the SMILES notation for 4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid?
The canonical SMILES for 4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid is CCCCCCCCCCCCCCCCC(C(=O)O)C(=O)C(CCCCCCCCCCCCCC)CC(O)CO.
What is the InChIKey of 4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid?
The InChIKey is QFLLDBVCFDATIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(37(41)42)36(40)33(31-34(39)32-38)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h33-35,38-39H,3-32H2,1-2H3,(H,41,42).
What are the key properties of 4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid?
4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid has a molecular weight of 596.98 g/mol, XLogP of 10.58, 34 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid is sourced from PubChem (CID 87446564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).