2-(2,2-dihydroxyethyl)icosanoic acid

C22H44O4 — CID 20685247

IUPAC2-(2,2-dihydroxyethyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CC(O)O)C(=O)O
InChIInChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24/h20-21,23-24H,2-19H2,1H3,(H,25,26)
InChIKeyAGPIPBSPECPFFB-UHFFFAOYSA-N
MW372.59 g/mol
LogP6.04
Rot. Bonds20

About 2-(2,2-dihydroxyethyl)icosanoic acid

2-(2,2-dihydroxyethyl)icosanoic acid (PubChem CID 20685247) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-(2,2-dihydroxyethyl)icosanoic acid.

Molecular Properties

Compound Name2-(2,2-dihydroxyethyl)icosanoic acid
PubChem CID20685247
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name2-(2,2-dihydroxyethyl)icosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CC(O)O)C(=O)O
InChIInChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24/h20-21,23-24H,2-19H2,1H3,(H,25,26)
InChIKeyAGPIPBSPECPFFB-UHFFFAOYSA-N
XLogP6.04
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
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
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dihydroxyethyl)icosanoic acid?
The IUPAC name of 2-(2,2-dihydroxyethyl)icosanoic acid (CID 20685247) is 2-(2,2-dihydroxyethyl)icosanoic acid.
What is the SMILES notation for 2-(2,2-dihydroxyethyl)icosanoic acid?
The canonical SMILES for 2-(2,2-dihydroxyethyl)icosanoic acid is CCCCCCCCCCCCCCCCCCC(CC(O)O)C(=O)O.
What is the InChIKey of 2-(2,2-dihydroxyethyl)icosanoic acid?
The InChIKey is AGPIPBSPECPFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24/h20-21,23-24H,2-19H2,1H3,(H,25,26).
What are the key properties of 2-(2,2-dihydroxyethyl)icosanoic acid?
2-(2,2-dihydroxyethyl)icosanoic acid has a molecular weight of 372.59 g/mol, XLogP of 6.04, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dihydroxyethyl)icosanoic acid is sourced from PubChem (CID 20685247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).