methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate

C25H50O5 — CID 140566999

IUPACmethyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate
SMILESCCCCCCCCCCCCCCCC[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](CC)C(=O)OC
InChIInChI=1S/C25H50O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24(28)23(27)20-26)21(5-2)25(29)30-3/h21-24,26-28H,4-20H2,1-3H3/t21-,22-,23-,24-/m1/s1
InChIKeyXKDVYLRSLBJTLU-MOUTVQLLSA-N
MW430.67 g/mol
LogP5.39
Rot. Bonds21

About methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate

methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate (PubChem CID 140566999) has the molecular formula C25H50O5 and a molecular weight of 430.67 g/mol. Its IUPAC name is methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate
PubChem CID140566999
Molecular FormulaC25H50O5
Molecular Weight430.67 g/mol
Exact Mass430.37
IUPAC Namemethyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate
SMILESCCCCCCCCCCCCCCCC[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](CC)C(=O)OC
InChIInChI=1S/C25H50O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24(28)23(27)20-26)21(5-2)25(29)30-3/h21-24,26-28H,4-20H2,1-3H3/t21-,22-,23-,24-/m1/s1
InChIKeyXKDVYLRSLBJTLU-MOUTVQLLSA-N
XLogP5.39
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate with MolForge

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Related Compounds

(2S,3S)-2-ethyl-3-[(1S,2S)-1,2,3-trihydroxypropyl]pentadecanoic acid
CID 140566992
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
methyl 2-propan-2-yltetradecanoate
CID 118450856
acetyl 2-(1,2,3-trihydroxypropyl)hexadecaneperoxoate
CID 139994864
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
4-O-tert-butyl 1-O-methyl 3-ethyl-2-hexylbutanedioate
CID 175587148
(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)-N-[(2-methylpropan-2-yl)oxy]octadecanamide
CID 142703860
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate
CID 87771097
methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate
CID 51042609
dimethyl 2-dodecylpropanedioate
CID 158514957

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate?
The IUPAC name of methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate (CID 140566999) is methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate.
What is the SMILES notation for methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate?
The canonical SMILES for methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate is CCCCCCCCCCCCCCCC[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](CC)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate?
The InChIKey is XKDVYLRSLBJTLU-MOUTVQLLSA-N. The full InChI is InChI=1S/C25H50O5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24(28)23(27)20-26)21(5-2)25(29)30-3/h21-24,26-28H,4-20H2,1-3H3/t21-,22-,23-,24-/m1/s1.
What are the key properties of methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate?
methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate has a molecular weight of 430.67 g/mol, XLogP of 5.39, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-ethyl-3-[(1R,2R)-1,2,3-trihydroxypropyl]nonadecanoate is sourced from PubChem (CID 140566999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).