diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate

C32H62O5 — CID 57333842

IUPACdiethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OCC)[C@H](O)C(=O)OCC
InChIInChI=1S/C32H62O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(31(34)36-5-2)30(33)32(35)37-6-3/h29-30,33H,4-28H2,1-3H3/t29-,30+/m1/s1
InChIKeyNCSZDUOYUCFZQS-IHLOFXLRSA-N
MW526.84 g/mol
LogP9.08
Rot. Bonds28

About diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate

diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate (PubChem CID 57333842) has the molecular formula C32H62O5 and a molecular weight of 526.84 g/mol. Its IUPAC name is diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate.

Molecular Properties

Compound Namediethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate
PubChem CID57333842
Molecular FormulaC32H62O5
Molecular Weight526.84 g/mol
Exact Mass526.46
IUPAC Namediethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OCC)[C@H](O)C(=O)OCC
InChIInChI=1S/C32H62O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(31(34)36-5-2)30(33)32(35)37-6-3/h29-30,33H,4-28H2,1-3H3/t29-,30+/m1/s1
InChIKeyNCSZDUOYUCFZQS-IHLOFXLRSA-N
XLogP9.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate
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ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl 2-dodecyltetradecanoate
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ethyl 2-hydroxyheptanoate
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ethyl 2-hexyloctanoate
CID 18373010
ethyl 2,4-di(propan-2-yl)tetradecanoate
CID 175399159
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate?
The IUPAC name of diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate (CID 57333842) is diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate.
What is the SMILES notation for diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate?
The canonical SMILES for diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate is CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OCC)[C@H](O)C(=O)OCC.
What is the InChIKey of diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate?
The InChIKey is NCSZDUOYUCFZQS-IHLOFXLRSA-N. The full InChI is InChI=1S/C32H62O5/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(31(34)36-5-2)30(33)32(35)37-6-3/h29-30,33H,4-28H2,1-3H3/t29-,30+/m1/s1.
What are the key properties of diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate?
diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate has a molecular weight of 526.84 g/mol, XLogP of 9.08, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate is sourced from PubChem (CID 57333842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).