[3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate

C33H66O4 — CID 15980983

IUPAC[3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(CC)CCCC
InChIInChI=1S/C33H66O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-33(35)37-30-32(34)29-36-28-31(6-3)26-8-5-2/h31-32,34H,4-30H2,1-3H3
InChIKeyOTRUEIQBIGHSMI-UHFFFAOYSA-N
MW526.89 g/mol
LogP9.95
Rot. Bonds30

About [3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate

[3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate (PubChem CID 15980983) has the molecular formula C33H66O4 and a molecular weight of 526.89 g/mol. Its IUPAC name is [3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate.

Molecular Properties

Compound Name[3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate
PubChem CID15980983
Molecular FormulaC33H66O4
Molecular Weight526.89 g/mol
Exact Mass526.50
IUPAC Name[3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(CC)CCCC
InChIInChI=1S/C33H66O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-33(35)37-30-32(34)29-36-28-31(6-3)26-8-5-2/h31-32,34H,4-30H2,1-3H3
InChIKeyOTRUEIQBIGHSMI-UHFFFAOYSA-N
XLogP9.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.89
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate?
The IUPAC name of [3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate (CID 15980983) is [3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate.
What is the SMILES notation for [3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate?
The canonical SMILES for [3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(CC)CCCC.
What is the InChIKey of [3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate?
The InChIKey is OTRUEIQBIGHSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O4/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-33(35)37-30-32(34)29-36-28-31(6-3)26-8-5-2/h31-32,34H,4-30H2,1-3H3.
What are the key properties of [3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate?
[3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate has a molecular weight of 526.89 g/mol, XLogP of 9.95, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylhexoxy)-2-hydroxypropyl] docosanoate is sourced from PubChem (CID 15980983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).