4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid

C24H48O5 — CID 87143584

IUPAC4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)(CC(CC)C(=O)O)C(O)CO
InChIInChI=1S/C24H48O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(29,22(26)20-25)19-21(4-2)23(27)28/h21-22,25-26,29H,3-20H2,1-2H3,(H,27,28)
InChIKeyRGXOYLJFIPDAFC-UHFFFAOYSA-N
MW416.64 g/mol
LogP5.44
Rot. Bonds21

About 4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid

4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid (PubChem CID 87143584) has the molecular formula C24H48O5 and a molecular weight of 416.64 g/mol. Its IUPAC name is 4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid.

Molecular Properties

Compound Name4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid
PubChem CID87143584
Molecular FormulaC24H48O5
Molecular Weight416.64 g/mol
Exact Mass416.35
IUPAC Name4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)(CC(CC)C(=O)O)C(O)CO
InChIInChI=1S/C24H48O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(29,22(26)20-25)19-21(4-2)23(27)28/h21-22,25-26,29H,3-20H2,1-2H3,(H,27,28)
InChIKeyRGXOYLJFIPDAFC-UHFFFAOYSA-N
XLogP5.44
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 55.44
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

(4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid
CID 87357312
2-hexadecylbutane-1,2,3,4-tetrol
CID 141012680
decanedioic acid;3-ethylnonane-1,2,3-triol
CID 90217377
3-pentylpentane-1,2,3,5-tetrol
CID 87502264
3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one
CID 54421569
(12Z,15Z)-3-[(Z)-octadec-9-enyl]henicosa-12,15-diene-1,2,3-triol
CID 140658654
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
(2R)-2-ethyldodecanoic acid
CID 98093060
2-ethylhexanoic acid;hexadecane
CID 174408772
8-pentylhexadecane-8,9-diol
CID 141007443
2-hexadecyl-2,3-dihydroxybutanedioic acid
CID 139894675
2-octadecylhenicosane-1,2,3-triol
CID 19002635

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid?
The IUPAC name of 4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid (CID 87143584) is 4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid.
What is the SMILES notation for 4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid?
The canonical SMILES for 4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid is CCCCCCCCCCCCCCCCC(O)(CC(CC)C(=O)O)C(O)CO.
What is the InChIKey of 4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid?
The InChIKey is RGXOYLJFIPDAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(29,22(26)20-25)19-21(4-2)23(27)28/h21-22,25-26,29H,3-20H2,1-2H3,(H,27,28).
What are the key properties of 4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid?
4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid has a molecular weight of 416.64 g/mol, XLogP of 5.44, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid is sourced from PubChem (CID 87143584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).