(2S,3S)-3-hydroxy-2-methyloctadecanoic acid

C19H38O3 — CID 101438178

IUPAC(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
SMILESCCCCCCCCCCCCCCC[C@H](O)[C@H](C)C(=O)O
InChIInChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19(21)22/h17-18,20H,3-16H2,1-2H3,(H,21,22)/t17-,18-/m0/s1
InChIKeyBUYPHUKNVAVGDF-ROUUACIJSA-N
MW314.51 g/mol
LogP5.55
Rot. Bonds16

About (2S,3S)-3-hydroxy-2-methyloctadecanoic acid

(2S,3S)-3-hydroxy-2-methyloctadecanoic acid (PubChem CID 101438178) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-methyloctadecanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
PubChem CID101438178
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Name(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
SMILESCCCCCCCCCCCCCCC[C@H](O)[C@H](C)C(=O)O
InChIInChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19(21)22/h17-18,20H,3-16H2,1-2H3,(H,21,22)/t17-,18-/m0/s1
InChIKeyBUYPHUKNVAVGDF-ROUUACIJSA-N
XLogP5.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,9-dihydroxy-2-methyldecanoic acid
CID 18709867
4-hydroxy-3-methyldecan-2-one
CID 14120382
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
3-hydroxy-2-methyl-6-[methyl(octyl)amino]hexanoic acid;methanol
CID 170620165
2-methyl-3-tetradecylheptadecanoic acid
CID 176900342
(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoic acid
CID 135016059
4-hydroxy-2,3-dimethyloctanoic acid
CID 79414235
acetic acid;pentadecane-2,3-diol
CID 175167474
2-methyl-3-octadecylbutanedioic acid
CID 21183584
2-fluoro-3-hydroxytetradecanoic acid
CID 15738774
2,3,4-trimethyldecanoic acid
CID 150709082

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-methyloctadecanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-methyloctadecanoic acid (CID 101438178) is (2S,3S)-3-hydroxy-2-methyloctadecanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-methyloctadecanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-methyloctadecanoic acid is CCCCCCCCCCCCCCC[C@H](O)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3S)-3-hydroxy-2-methyloctadecanoic acid?
The InChIKey is BUYPHUKNVAVGDF-ROUUACIJSA-N. The full InChI is InChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19(21)22/h17-18,20H,3-16H2,1-2H3,(H,21,22)/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-methyloctadecanoic acid?
(2S,3S)-3-hydroxy-2-methyloctadecanoic acid has a molecular weight of 314.51 g/mol, XLogP of 5.55, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-methyloctadecanoic acid is sourced from PubChem (CID 101438178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).