2-hexadecylicosanoic acid;propane-1,2,3-triol

C39H80O5 — CID 175484850

IUPAC2-hexadecylicosanoic acid;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)O.OCC(O)CO
InChIInChI=1S/C36H72O2.C3H8O3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35(36(37)38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;4-1-3(6)2-5/h35H,3-34H2,1-2H3,(H,37,38);3-6H,1-2H2
InChIKeyMLWZZAFYONSAJE-UHFFFAOYSA-N
MW629.06 g/mol
LogP11.54
Rot. Bonds35

About 2-hexadecylicosanoic acid;propane-1,2,3-triol

2-hexadecylicosanoic acid;propane-1,2,3-triol (PubChem CID 175484850) has the molecular formula C39H80O5 and a molecular weight of 629.06 g/mol. Its IUPAC name is 2-hexadecylicosanoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name2-hexadecylicosanoic acid;propane-1,2,3-triol
PubChem CID175484850
Molecular FormulaC39H80O5
Molecular Weight629.06 g/mol
Exact Mass628.60
IUPAC Name2-hexadecylicosanoic acid;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)O.OCC(O)CO
InChIInChI=1S/C36H72O2.C3H8O3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35(36(37)38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;4-1-3(6)2-5/h35H,3-34H2,1-2H3,(H,37,38);3-6H,1-2H2
InChIKeyMLWZZAFYONSAJE-UHFFFAOYSA-N
XLogP11.54
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.06
LogP ≤ 511.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 158862106
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2-(10-hydroxyhexadecyl)hexacosanoic acid
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2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of 2-hexadecylicosanoic acid;propane-1,2,3-triol?
The IUPAC name of 2-hexadecylicosanoic acid;propane-1,2,3-triol (CID 175484850) is 2-hexadecylicosanoic acid;propane-1,2,3-triol.
What is the SMILES notation for 2-hexadecylicosanoic acid;propane-1,2,3-triol?
The canonical SMILES for 2-hexadecylicosanoic acid;propane-1,2,3-triol is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)O.OCC(O)CO.
What is the InChIKey of 2-hexadecylicosanoic acid;propane-1,2,3-triol?
The InChIKey is MLWZZAFYONSAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O2.C3H8O3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35(36(37)38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;4-1-3(6)2-5/h35H,3-34H2,1-2H3,(H,37,38);3-6H,1-2H2.
What are the key properties of 2-hexadecylicosanoic acid;propane-1,2,3-triol?
2-hexadecylicosanoic acid;propane-1,2,3-triol has a molecular weight of 629.06 g/mol, XLogP of 11.54, 35 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylicosanoic acid;propane-1,2,3-triol is sourced from PubChem (CID 175484850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).