ethyl (2S)-2-hydroxytetracosanoate

C26H52O3 — CID 98049873

IUPACethyl (2S)-2-hydroxytetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)OCC
InChIInChI=1S/C26H52O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29-4-2/h25,27H,3-24H2,1-2H3/t25-/m0/s1
InChIKeyXNIPTMIZKFSVOJ-VWLOTQADSA-N
MW412.70 g/mol
LogP8.12
Rot. Bonds23

About ethyl (2S)-2-hydroxytetracosanoate

ethyl (2S)-2-hydroxytetracosanoate (PubChem CID 98049873) has the molecular formula C26H52O3 and a molecular weight of 412.70 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxytetracosanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxytetracosanoate
PubChem CID98049873
Molecular FormulaC26H52O3
Molecular Weight412.70 g/mol
Exact Mass412.39
IUPAC Nameethyl (2S)-2-hydroxytetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)OCC
InChIInChI=1S/C26H52O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29-4-2/h25,27H,3-24H2,1-2H3/t25-/m0/s1
InChIKeyXNIPTMIZKFSVOJ-VWLOTQADSA-N
XLogP8.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxyheptanoate
CID 12743783
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
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5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811798
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
methyl (2S)-2-hydroxyheptanoate
CID 71444954
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
ethyl (12R)-2,12-dihydroxyoctadec-9-enoate
CID 91253906
nitroso 2-hydroxydecanoate
CID 175298804
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxytetracosanoate?
The IUPAC name of ethyl (2S)-2-hydroxytetracosanoate (CID 98049873) is ethyl (2S)-2-hydroxytetracosanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxytetracosanoate?
The canonical SMILES for ethyl (2S)-2-hydroxytetracosanoate is CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-hydroxytetracosanoate?
The InChIKey is XNIPTMIZKFSVOJ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H52O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(27)26(28)29-4-2/h25,27H,3-24H2,1-2H3/t25-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxytetracosanoate?
ethyl (2S)-2-hydroxytetracosanoate has a molecular weight of 412.70 g/mol, XLogP of 8.12, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxytetracosanoate is sourced from PubChem (CID 98049873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).