(2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid

C32H64O3 — CID 162878943

IUPAC(2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid
SMILESCCCCCCCCCCCCCCC[C@H](O)C(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)/t30?,31-/m0/s1
InChIKeyCUEQHYJSSUSIFI-FLDQDSGZSA-N
MW496.86 g/mol
LogP10.62
Rot. Bonds29

About (2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid

(2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid (PubChem CID 162878943) has the molecular formula C32H64O3 and a molecular weight of 496.86 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid
PubChem CID162878943
Molecular FormulaC32H64O3
Molecular Weight496.86 g/mol
Exact Mass496.49
IUPAC Name(2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid
SMILESCCCCCCCCCCCCCCC[C@H](O)C(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)/t30?,31-/m0/s1
InChIKeyCUEQHYJSSUSIFI-FLDQDSGZSA-N
XLogP10.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.86
LogP ≤ 510.62
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-Hydroxyhexadecanoic acid
CID 301590
3R-Hydroxypalmitic acid
CID 15569776
Ethylhexyl Hydroxystearate
CID 5463971
Isostearyl Hydroxystearate
CID 19821415
Methyl 3-hydroxyhexadecanoate
CID 103553
Propylene Glycol Diisononanoate
CID 57347300
Heptylundecyl Hydroxystearate
CID 71587273
Polyglyceryl-10 Diisostearate
CID 121596030
Titanium, tris(isooctadecanoato-kappaO)(2-propanolato)-
CID 162941
Octadecanoic acid, 12-hydroxy-, 2-octyldodecyl ester
CID 53428244
Methoxy mycolic acid
CID 45266792
Alpha-mycolic acid
CID 45266794

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid?
The IUPAC name of (2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid (CID 162878943) is (2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid?
The canonical SMILES for (2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid is CCCCCCCCCCCCCCC[C@H](O)C(CCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid?
The InChIKey is CUEQHYJSSUSIFI-FLDQDSGZSA-N. The full InChI is InChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31,33H,3-29H2,1-2H3,(H,34,35)/t30?,31-/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid?
(2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid has a molecular weight of 496.86 g/mol, XLogP of 10.62, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-tetradecyloctadecanoic acid is sourced from PubChem (CID 162878943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).