2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid

C33H66O12 — CID 90997561

IUPAC2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCC(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)O
InChIInChI=1S/C33H66O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25(15-26(39)20-34)32(16-27(40)21-35,17-28(41)22-36)33(31(44)45,18-29(42)23-37)19-30(43)24-38/h25-30,34-43H,2-24H2,1H3,(H,44,45)
InChIKeyYSVVMEDHWQDJOY-UHFFFAOYSA-N
MW654.88 g/mol
LogP1.47
Rot. Bonds31

About 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid

2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid (PubChem CID 90997561) has the molecular formula C33H66O12 and a molecular weight of 654.88 g/mol. Its IUPAC name is 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid.

Molecular Properties

Compound Name2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid
PubChem CID90997561
Molecular FormulaC33H66O12
Molecular Weight654.88 g/mol
Exact Mass654.46
IUPAC Name2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid
SMILESCCCCCCCCCCCCCCC(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)O
InChIInChI=1S/C33H66O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25(15-26(39)20-34)32(16-27(40)21-35,17-28(41)22-36)33(31(44)45,18-29(42)23-37)19-30(43)24-38/h25-30,34-43H,2-24H2,1H3,(H,44,45)
InChIKeyYSVVMEDHWQDJOY-UHFFFAOYSA-N
XLogP1.47
TPSA239.60 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 51.47
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid?
The IUPAC name of 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid (CID 90997561) is 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid.
What is the SMILES notation for 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid?
The canonical SMILES for 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid is CCCCCCCCCCCCCCC(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(CC(O)CO)(CC(O)CO)C(=O)O.
What is the InChIKey of 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid?
The InChIKey is YSVVMEDHWQDJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25(15-26(39)20-34)32(16-27(40)21-35,17-28(41)22-36)33(31(44)45,18-29(42)23-37)19-30(43)24-38/h25-30,34-43H,2-24H2,1H3,(H,44,45).
What are the key properties of 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid?
2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid has a molecular weight of 654.88 g/mol, XLogP of 1.47, 31 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid is sourced from PubChem (CID 90997561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).