2-ethylhexadecyl octadecanoate

C36H72O2 — CID 23363420

IUPAC2-ethylhexadecyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCCCCCCCCCCCC
InChIInChI=1S/C36H72O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-36(37)38-34-35(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h35H,4-34H2,1-3H3
InChIKeyYPHJDJXYZJGJQX-UHFFFAOYSA-N
MW536.97 g/mol
LogP12.91
Rot. Bonds32

About 2-ethylhexadecyl octadecanoate

2-ethylhexadecyl octadecanoate (PubChem CID 23363420) has the molecular formula C36H72O2 and a molecular weight of 536.97 g/mol. Its IUPAC name is 2-ethylhexadecyl octadecanoate.

Molecular Properties

Compound Name2-ethylhexadecyl octadecanoate
PubChem CID23363420
Molecular FormulaC36H72O2
Molecular Weight536.97 g/mol
Exact Mass536.55
IUPAC Name2-ethylhexadecyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCCCCCCCCCCCC
InChIInChI=1S/C36H72O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-36(37)38-34-35(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h35H,4-34H2,1-3H3
InChIKeyYPHJDJXYZJGJQX-UHFFFAOYSA-N
XLogP12.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-hexyldecyl hexadecanoate
CID 3017919
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexadecyl octadecanoate?
The IUPAC name of 2-ethylhexadecyl octadecanoate (CID 23363420) is 2-ethylhexadecyl octadecanoate.
What is the SMILES notation for 2-ethylhexadecyl octadecanoate?
The canonical SMILES for 2-ethylhexadecyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCCCCCCCCCCCC.
What is the InChIKey of 2-ethylhexadecyl octadecanoate?
The InChIKey is YPHJDJXYZJGJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-36(37)38-34-35(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h35H,4-34H2,1-3H3.
What are the key properties of 2-ethylhexadecyl octadecanoate?
2-ethylhexadecyl octadecanoate has a molecular weight of 536.97 g/mol, XLogP of 12.91, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexadecyl octadecanoate is sourced from PubChem (CID 23363420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).