(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid

C28H56O3 — CID 129320456

IUPAC(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
SMILESCCCCCCCCCCCCC[C@H](O)[C@@H](CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C28H56O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)26(28(30)31)24-22-20-18-16-14-12-10-8-6-4-2/h26-27,29H,3-25H2,1-2H3,(H,30,31)/t26-,27+/m1/s1
InChIKeyWDJJEPPWCMLXTO-SXOMAYOGSA-N
MW440.75 g/mol
LogP9.06
Rot. Bonds25

About (2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid

(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid (PubChem CID 129320456) has the molecular formula C28H56O3 and a molecular weight of 440.75 g/mol. Its IUPAC name is (2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
PubChem CID129320456
Molecular FormulaC28H56O3
Molecular Weight440.75 g/mol
Exact Mass440.42
IUPAC Name(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
SMILESCCCCCCCCCCCCC[C@H](O)[C@@H](CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C28H56O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)26(28(30)31)24-22-20-18-16-14-12-10-8-6-4-2/h26-27,29H,3-25H2,1-2H3,(H,30,31)/t26-,27+/m1/s1
InChIKeyWDJJEPPWCMLXTO-SXOMAYOGSA-N
XLogP9.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.75
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3S)-2-dodecyl-3-hydroxyhexadecanoic 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
2-(1,4-dihydroxybutyl)octadecanoic acid
CID 175308967
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
2-ethyl-3-hydroxyoctanoic acid
CID 22508303
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
3-hydroxy-46-methoxy-2-tetracosylheptatetracontanoic acid
CID 171118956
2-docosyl-3-hydroxy-33-methyl-32-oxohenpentacontanoic acid
CID 138454213
(2S)-2-[(1R)-1-hydroxy-12-[(1R)-2-[14-[(1R)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoic acid
CID 58300520
(2R)-2-[(1R)-1-hydroxy-18-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]octadecyl]hexacosanoic acid
CID 91972226
(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid
CID 14607539
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid?
The IUPAC name of (2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid (CID 129320456) is (2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid.
What is the SMILES notation for (2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid?
The canonical SMILES for (2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid is CCCCCCCCCCCCC[C@H](O)[C@@H](CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid?
The InChIKey is WDJJEPPWCMLXTO-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H56O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)26(28(30)31)24-22-20-18-16-14-12-10-8-6-4-2/h26-27,29H,3-25H2,1-2H3,(H,30,31)/t26-,27+/m1/s1.
What are the key properties of (2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid?
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid has a molecular weight of 440.75 g/mol, XLogP of 9.06, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid is sourced from PubChem (CID 129320456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).