2,3-dihydroxypropyl 2-octylpentatriacontanoate

C46H92O4 — CID 174634384

IUPAC2,3-dihydroxypropyl 2-octylpentatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C46H92O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-44(40-38-36-10-8-6-4-2)46(49)50-43-45(48)42-47/h44-45,47-48H,3-43H2,1-2H3
InChIKeyCZZDSFYTAQRPRE-UHFFFAOYSA-N
MW709.24 g/mol
LogP14.75
Rot. Bonds43

About 2,3-dihydroxypropyl 2-octylpentatriacontanoate

2,3-dihydroxypropyl 2-octylpentatriacontanoate (PubChem CID 174634384) has the molecular formula C46H92O4 and a molecular weight of 709.24 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-octylpentatriacontanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-octylpentatriacontanoate
PubChem CID174634384
Molecular FormulaC46H92O4
Molecular Weight709.24 g/mol
Exact Mass708.70
IUPAC Name2,3-dihydroxypropyl 2-octylpentatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCC)C(=O)OCC(O)CO
InChIInChI=1S/C46H92O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-44(40-38-36-10-8-6-4-2)46(49)50-43-45(48)42-47/h44-45,47-48H,3-43H2,1-2H3
InChIKeyCZZDSFYTAQRPRE-UHFFFAOYSA-N
XLogP14.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.24
LogP ≤ 514.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
CID 90771679
11-(2,3-dihydroxypropoxycarbonyl)heptadecanoate
CID 91757308
2,3-dihydroxypropyl 2-prop-2-enyloctadecanoate
CID 87556973
[2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium
CID 11059639
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
2,3-dihydroxypropyl 2-propan-2-yltetradecanoate
CID 50906597
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2,3-dihydroxypropyl 2-hydroxyoctadecanoate;prop-1-ene
CID 158413236
2,3-dihydroxypropyl 2-decoxyoctanoate
CID 87107151
ethyl 2-dodecyltetradecanoate
CID 125289764

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-octylpentatriacontanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-octylpentatriacontanoate (CID 174634384) is 2,3-dihydroxypropyl 2-octylpentatriacontanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-octylpentatriacontanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-octylpentatriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCC)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-octylpentatriacontanoate?
The InChIKey is CZZDSFYTAQRPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-44(40-38-36-10-8-6-4-2)46(49)50-43-45(48)42-47/h44-45,47-48H,3-43H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 2-octylpentatriacontanoate?
2,3-dihydroxypropyl 2-octylpentatriacontanoate has a molecular weight of 709.24 g/mol, XLogP of 14.75, 43 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-octylpentatriacontanoate is sourced from PubChem (CID 174634384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).