2-hydroxy-2-(hydroxymethyl)icosanoic acid

C21H42O4 — CID 87157581

IUPAC2-hydroxy-2-(hydroxymethyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(O)(CO)C(=O)O
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25,19-22)20(23)24/h22,25H,2-19H2,1H3,(H,23,24)
InChIKeyZGMHBRQKOIFPNP-UHFFFAOYSA-N
MW358.56 g/mol
LogP5.45
Rot. Bonds19

About 2-hydroxy-2-(hydroxymethyl)icosanoic acid

2-hydroxy-2-(hydroxymethyl)icosanoic acid (PubChem CID 87157581) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is 2-hydroxy-2-(hydroxymethyl)icosanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-(hydroxymethyl)icosanoic acid
PubChem CID87157581
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name2-hydroxy-2-(hydroxymethyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(O)(CO)C(=O)O
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25,19-22)20(23)24/h22,25H,2-19H2,1H3,(H,23,24)
InChIKeyZGMHBRQKOIFPNP-UHFFFAOYSA-N
XLogP5.45
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.56
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-hydroxy-2-(hydroxymethyl)icosanoic acid?
The IUPAC name of 2-hydroxy-2-(hydroxymethyl)icosanoic acid (CID 87157581) is 2-hydroxy-2-(hydroxymethyl)icosanoic acid.
What is the SMILES notation for 2-hydroxy-2-(hydroxymethyl)icosanoic acid?
The canonical SMILES for 2-hydroxy-2-(hydroxymethyl)icosanoic acid is CCCCCCCCCCCCCCCCCCC(O)(CO)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(hydroxymethyl)icosanoic acid?
The InChIKey is ZGMHBRQKOIFPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(25,19-22)20(23)24/h22,25H,2-19H2,1H3,(H,23,24).
What are the key properties of 2-hydroxy-2-(hydroxymethyl)icosanoic acid?
2-hydroxy-2-(hydroxymethyl)icosanoic acid has a molecular weight of 358.56 g/mol, XLogP of 5.45, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(hydroxymethyl)icosanoic acid is sourced from PubChem (CID 87157581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).