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

C37H72O5 — CID 87446563

IUPAC2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(O)CO)(C(=O)O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(36(41)42,32-34(39)33-38)35(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,38-39H,3-33H2,1-2H3,(H,41,42)
InChIKeyWEGQUJDPEKVDTN-UHFFFAOYSA-N
MW596.98 g/mol
LogP10.72
Rot. Bonds34

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

2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid (PubChem CID 87446563) has the molecular formula C37H72O5 and a molecular weight of 596.98 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid
PubChem CID87446563
Molecular FormulaC37H72O5
Molecular Weight596.98 g/mol
Exact Mass596.54
IUPAC Name2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(CC(O)CO)(C(=O)O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(36(41)42,32-34(39)33-38)35(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,38-39H,3-33H2,1-2H3,(H,41,42)
InChIKeyWEGQUJDPEKVDTN-UHFFFAOYSA-N
XLogP10.72
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 ≤ 510.72
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-(2,3-dihydroxypropyl)-2-tetradecylicosanedioic acid
CID 90097816
2-(2,3-dihydroxypropyl)-2-octyldodecanedioic acid
CID 23115187
decanoic acid;4,4-dimethylpentane-1,2-diol
CID 162197076
calcium;2-dodecyl-2-heptylpropanedioic acid;hydride
CID 174968518
2-(2-methylundecyl)-2-propanoyltridecanedioic acid
CID 122432169
propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid?
The IUPAC name of 2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid (CID 87446563) is 2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid is CCCCCCCCCCCCCCCCC(CC(O)CO)(C(=O)O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid?
The InChIKey is WEGQUJDPEKVDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(36(41)42,32-34(39)33-38)35(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,38-39H,3-33H2,1-2H3,(H,41,42).
What are the key properties of 2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid?
2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid has a molecular weight of 596.98 g/mol, XLogP of 10.72, 34 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid is sourced from PubChem (CID 87446563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).