(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid

C22H44O4 — CID 14607539

IUPAC(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@H](O)C[C@H](O)C(CCCCCC)C(=O)O
InChIInChI=1S/C22H44O4/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21(24)20(22(25)26)17-15-8-6-4-2/h19-21,23-24H,3-18H2,1-2H3,(H,25,26)/t19-,20?,21-/m0/s1
InChIKeyNIMYTNQMVAFHGS-YSTUSHMSSA-N
MW372.59 g/mol
LogP5.69
Rot. Bonds19

About (2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid

(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid (PubChem CID 14607539) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is (2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid.

Molecular Properties

Compound Name(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid
PubChem CID14607539
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@H](O)C[C@H](O)C(CCCCCC)C(=O)O
InChIInChI=1S/C22H44O4/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21(24)20(22(25)26)17-15-8-6-4-2/h19-21,23-24H,3-18H2,1-2H3,(H,25,26)/t19-,20?,21-/m0/s1
InChIKeyNIMYTNQMVAFHGS-YSTUSHMSSA-N
XLogP5.69
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
9-hydroxy-2,16-di(pentadecan-8-yl)heptadecanedioic acid
CID 172740616
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
2-(1,4-dihydroxybutyl)octadecanoic acid
CID 175308967
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
4-(1-carboxy-11-hydroxyheptadecyl)-2,6-bis(10-hydroxyhexadecyl)heptanedioic acid
CID 139559536
(7R,8S,10S)-nonacosane-7,8,10-triol
CID 163189131
(7S,9R)-tetratriacontane-7,9-diol
CID 165357894
triacontane-6,8-diol
CID 85096450

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid?
The IUPAC name of (2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid (CID 14607539) is (2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid.
What is the SMILES notation for (2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid?
The canonical SMILES for (2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid is CCCCCCCCCCC[C@H](O)C[C@H](O)C(CCCCCC)C(=O)O.
What is the InChIKey of (2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid?
The InChIKey is NIMYTNQMVAFHGS-YSTUSHMSSA-N. The full InChI is InChI=1S/C22H44O4/c1-3-5-7-9-10-11-12-13-14-16-19(23)18-21(24)20(22(25)26)17-15-8-6-4-2/h19-21,23-24H,3-18H2,1-2H3,(H,25,26)/t19-,20?,21-/m0/s1.
What are the key properties of (2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid?
(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid has a molecular weight of 372.59 g/mol, XLogP of 5.69, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid is sourced from PubChem (CID 14607539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).