2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid

C27H54O8 — CID 19704613

IUPAC2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)O
InChIInChI=1S/C27H54O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(16-23(31)19-28)27(26(34)35,17-24(32)20-29)18-25(33)21-30/h22-25,28-33H,2-21H2,1H3,(H,34,35)
InChIKeyNFOFQYGOBCMWIB-UHFFFAOYSA-N
MW506.72 g/mol
LogP3.38
Rot. Bonds25

About 2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid

2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid (PubChem CID 19704613) has the molecular formula C27H54O8 and a molecular weight of 506.72 g/mol. Its IUPAC name is 2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid.

Molecular Properties

Compound Name2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid
PubChem CID19704613
Molecular FormulaC27H54O8
Molecular Weight506.72 g/mol
Exact Mass506.38
IUPAC Name2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)O
InChIInChI=1S/C27H54O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(16-23(31)19-28)27(26(34)35,17-24(32)20-29)18-25(33)21-30/h22-25,28-33H,2-21H2,1H3,(H,34,35)
InChIKeyNFOFQYGOBCMWIB-UHFFFAOYSA-N
XLogP3.38
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 53.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid?
The IUPAC name of 2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid (CID 19704613) is 2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid.
What is the SMILES notation for 2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid?
The canonical SMILES for 2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid is CCCCCCCCCCCCCCCC(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)O.
What is the InChIKey of 2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid?
The InChIKey is NFOFQYGOBCMWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(16-23(31)19-28)27(26(34)35,17-24(32)20-29)18-25(33)21-30/h22-25,28-33H,2-21H2,1H3,(H,34,35).
What are the key properties of 2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid?
2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid has a molecular weight of 506.72 g/mol, XLogP of 3.38, 25 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tris(2,3-dihydroxypropyl)octadecanoic acid is sourced from PubChem (CID 19704613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).