(2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol

C22H46O4 — CID 137323866

IUPAC(2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol
SMILESCCCCCCCCCCCCCCCCC[C@@H](O)COC[C@@H](O)CO
InChIInChI=1S/C22H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)19-26-20-22(25)18-23/h21-25H,2-20H2,1H3/t21-,22+/m1/s1
InChIKeyTYAPEMWQBJOODI-YADHBBJMSA-N
MW374.61 g/mol
LogP4.98
Rot. Bonds21

About (2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol

(2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol (PubChem CID 137323866) has the molecular formula C22H46O4 and a molecular weight of 374.61 g/mol. Its IUPAC name is (2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol
PubChem CID137323866
Molecular FormulaC22H46O4
Molecular Weight374.61 g/mol
Exact Mass374.34
IUPAC Name(2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol
SMILESCCCCCCCCCCCCCCCCC[C@@H](O)COC[C@@H](O)CO
InChIInChI=1S/C22H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)19-26-20-22(25)18-23/h21-25H,2-20H2,1H3/t21-,22+/m1/s1
InChIKeyTYAPEMWQBJOODI-YADHBBJMSA-N
XLogP4.98
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.61
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[(2R)-2-hydroxytetradecoxy]propane-1,2-diol
CID 137323862
3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol
CID 174724990
(2R)-3-[(2S)-2-methoxyhexadecoxy]propane-1,2-diol
CID 11057128
3-(2-ethyloctoxy)propane-1,2-diol
CID 23105906
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
1-[2-(2-hydroxydodecoxy)ethoxy]dodecan-2-ol
CID 11796902
2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 174795055
triacontane-1,2-diol
CID 19770548
(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
octane-1,2-diol
CID 159791136

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol (CID 137323866) is (2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol is CCCCCCCCCCCCCCCCC[C@@H](O)COC[C@@H](O)CO.
What is the InChIKey of (2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol?
The InChIKey is TYAPEMWQBJOODI-YADHBBJMSA-N. The full InChI is InChI=1S/C22H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)19-26-20-22(25)18-23/h21-25H,2-20H2,1H3/t21-,22+/m1/s1.
What are the key properties of (2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol?
(2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol has a molecular weight of 374.61 g/mol, XLogP of 4.98, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol is sourced from PubChem (CID 137323866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).