2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate

C32H56O3 — CID 101311417

IUPAC2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate
SMILESCCCCCCCC(CCCCCCCCCC(=O)OCC(CC)CCCC)c1ccccc1O
InChIInChI=1S/C32H56O3/c1-4-7-9-13-16-22-29(30-24-19-20-25-31(30)33)23-17-14-11-10-12-15-18-26-32(34)35-27-28(6-3)21-8-5-2/h19-20,24-25,28-29,33H,4-18,21-23,26-27H2,1-3H3
InChIKeyZKMCPFYLUOOVGS-UHFFFAOYSA-N
MW488.80 g/mol
LogP10.11
Rot. Bonds23

About 2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate

2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate (PubChem CID 101311417) has the molecular formula C32H56O3 and a molecular weight of 488.80 g/mol. Its IUPAC name is 2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate.

Molecular Properties

Compound Name2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate
PubChem CID101311417
Molecular FormulaC32H56O3
Molecular Weight488.80 g/mol
Exact Mass488.42
IUPAC Name2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate
SMILESCCCCCCCC(CCCCCCCCCC(=O)OCC(CC)CCCC)c1ccccc1O
InChIInChI=1S/C32H56O3/c1-4-7-9-13-16-22-29(30-24-19-20-25-31(30)33)23-17-14-11-10-12-15-18-26-32(34)35-27-28(6-3)21-8-5-2/h19-20,24-25,28-29,33H,4-18,21-23,26-27H2,1-3H3
InChIKeyZKMCPFYLUOOVGS-UHFFFAOYSA-N
XLogP10.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 510.11
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

2-ethylhexyl 12-(2-hydroxyphenyl)octadecanoate
CID 101311418
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
7-(2-hydroxyphenyl)octadecanoic acid
CID 101311355
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
formaldehyde;2-tridecan-5-ylphenol
CID 130205554
10-O-(2-ethylhexyl) 1-O-(2-phenylethyl) decanedioate
CID 118967604
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate?
The IUPAC name of 2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate (CID 101311417) is 2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate.
What is the SMILES notation for 2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate?
The canonical SMILES for 2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate is CCCCCCCC(CCCCCCCCCC(=O)OCC(CC)CCCC)c1ccccc1O.
What is the InChIKey of 2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate?
The InChIKey is ZKMCPFYLUOOVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O3/c1-4-7-9-13-16-22-29(30-24-19-20-25-31(30)33)23-17-14-11-10-12-15-18-26-32(34)35-27-28(6-3)21-8-5-2/h19-20,24-25,28-29,33H,4-18,21-23,26-27H2,1-3H3.
What are the key properties of 2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate?
2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate has a molecular weight of 488.80 g/mol, XLogP of 10.11, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 11-(2-hydroxyphenyl)octadecanoate is sourced from PubChem (CID 101311417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).