(3R,5R)-3,5-dihydroxydocosanoic acid

C22H44O4 — CID 102203188

IUPAC(3R,5R)-3,5-dihydroxydocosanoic acid
SMILESCCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21(24)19-22(25)26/h20-21,23-24H,2-19H2,1H3,(H,25,26)/t20-,21-/m1/s1
InChIKeyWFTPALVVQIENJI-NHCUHLMSSA-N
MW372.59 g/mol
LogP5.83
Rot. Bonds20

About (3R,5R)-3,5-dihydroxydocosanoic acid

(3R,5R)-3,5-dihydroxydocosanoic acid (PubChem CID 102203188) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is (3R,5R)-3,5-dihydroxydocosanoic acid.

Molecular Properties

Compound Name(3R,5R)-3,5-dihydroxydocosanoic acid
PubChem CID102203188
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name(3R,5R)-3,5-dihydroxydocosanoic acid
SMILESCCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CC(=O)O
InChIInChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21(24)19-22(25)26/h20-21,23-24H,2-19H2,1H3,(H,25,26)/t20-,21-/m1/s1
InChIKeyWFTPALVVQIENJI-NHCUHLMSSA-N
XLogP5.83
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 ≤ 55.83
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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Related Compounds

3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
3-hydroxyoctanoic acid
CID 159718411
9,11-dihydroxyoctadecanoic acid
CID 71369214
triacontane-6,8-diol
CID 85096450
(7S,9R)-tetratriacontane-7,9-diol
CID 165357894
(6S,8S)-heptacosane-6,8-diol
CID 10693038
hentriacontane-14,16-diol
CID 87514654
methyl (3R,5S)-3,5-dihydroxyoctadecanoate
CID 102207188
(3R)-3,8-dihydroxytetradec-5-enoic acid
CID 57012260
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
(5S,7R)-dodecane-5,7-diol
CID 12060471

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-dihydroxydocosanoic acid?
The IUPAC name of (3R,5R)-3,5-dihydroxydocosanoic acid (CID 102203188) is (3R,5R)-3,5-dihydroxydocosanoic acid.
What is the SMILES notation for (3R,5R)-3,5-dihydroxydocosanoic acid?
The canonical SMILES for (3R,5R)-3,5-dihydroxydocosanoic acid is CCCCCCCCCCCCCCCCC[C@@H](O)C[C@@H](O)CC(=O)O.
What is the InChIKey of (3R,5R)-3,5-dihydroxydocosanoic acid?
The InChIKey is WFTPALVVQIENJI-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21(24)19-22(25)26/h20-21,23-24H,2-19H2,1H3,(H,25,26)/t20-,21-/m1/s1.
What are the key properties of (3R,5R)-3,5-dihydroxydocosanoic acid?
(3R,5R)-3,5-dihydroxydocosanoic acid has a molecular weight of 372.59 g/mol, XLogP of 5.83, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3,5-dihydroxydocosanoic acid is sourced from PubChem (CID 102203188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).