(2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid

C20H40O5 — CID 140566992

IUPAC(2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid
SMILESCCCCCCCCCCCC[C@@H](C(CC)C(=O)O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C20H40O5/c1-3-5-6-7-8-9-10-11-12-13-14-17(16(4-2)20(24)25)19(23)18(22)15-21/h16-19,21-23H,3-15H2,1-2H3,(H,24,25)/t16?,17-,18-,19-/m0/s1
InChIKeySEARKIMVSFGQDR-JGINJTNGSA-N
MW360.54 g/mol
LogP3.74
Rot. Bonds17

About (2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid

(2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid (PubChem CID 140566992) has the molecular formula C20H40O5 and a molecular weight of 360.54 g/mol. Its IUPAC name is (2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid
PubChem CID140566992
Molecular FormulaC20H40O5
Molecular Weight360.54 g/mol
Exact Mass360.29
IUPAC Name(2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid
SMILESCCCCCCCCCCCC[C@@H](C(CC)C(=O)O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C20H40O5/c1-3-5-6-7-8-9-10-11-12-13-14-17(16(4-2)20(24)25)19(23)18(22)15-21/h16-19,21-23H,3-15H2,1-2H3,(H,24,25)/t16?,17-,18-,19-/m0/s1
InChIKeySEARKIMVSFGQDR-JGINJTNGSA-N
XLogP3.74
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate
CID 140566999
pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid
CID 158862106
2-ethyl-3-hydroxyoctanoic acid
CID 22508303
2-ethyl-3-(hydroxymethyl)nonanoic acid
CID 57216991
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
2-(1,4-dihydroxybutyl)octadecanoic acid
CID 175308967
4-pentyldodecane-1,2,3-triol
CID 175047891
5-(1,2,3-trihydroxypropyl)henicosanoic acid
CID 150921845

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid?
The IUPAC name of (2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid (CID 140566992) is (2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid.
What is the SMILES notation for (2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid?
The canonical SMILES for (2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid is CCCCCCCCCCCC[C@@H](C(CC)C(=O)O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid?
The InChIKey is SEARKIMVSFGQDR-JGINJTNGSA-N. The full InChI is InChI=1S/C20H40O5/c1-3-5-6-7-8-9-10-11-12-13-14-17(16(4-2)20(24)25)19(23)18(22)15-21/h16-19,21-23H,3-15H2,1-2H3,(H,24,25)/t16?,17-,18-,19-/m0/s1.
What are the key properties of (2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid?
(2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid has a molecular weight of 360.54 g/mol, XLogP of 3.74, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid is sourced from PubChem (CID 140566992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).