2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid

C48H96O4 — CID 87380356

IUPAC2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCC)C(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/2C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-24(25)26-22-23(6-3)20-8-5-2;1-3-5-7-9-11-12-13-14-15-16-18-20-22-23(24(25)26)21-19-17-10-8-6-4-2/h23H,4-22H2,1-3H3;23H,3-22H2,1-2H3,(H,25,26)
InChIKeyGGBPWDGQNOAAQC-UHFFFAOYSA-N
MW737.29 g/mol
LogP16.76
Rot. Bonds41

About 2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid

2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid (PubChem CID 87380356) has the molecular formula C48H96O4 and a molecular weight of 737.29 g/mol. Its IUPAC name is 2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid.

Molecular Properties

Compound Name2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid
PubChem CID87380356
Molecular FormulaC48H96O4
Molecular Weight737.29 g/mol
Exact Mass736.73
IUPAC Name2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCC)C(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/2C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-24(25)26-22-23(6-3)20-8-5-2;1-3-5-7-9-11-12-13-14-15-16-18-20-22-23(24(25)26)21-19-17-10-8-6-4-2/h23H,4-22H2,1-3H3;23H,3-22H2,1-2H3,(H,25,26)
InChIKeyGGBPWDGQNOAAQC-UHFFFAOYSA-N
XLogP16.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.29
LogP ≤ 516.76
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 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
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
CID 174745096
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid?
The IUPAC name of 2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid (CID 87380356) is 2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid.
What is the SMILES notation for 2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid?
The canonical SMILES for 2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid is CCCCCCCCCCCCCCC(CCCCCCCC)C(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid?
The InChIKey is GGBPWDGQNOAAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H48O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-24(25)26-22-23(6-3)20-8-5-2;1-3-5-7-9-11-12-13-14-15-16-18-20-22-23(24(25)26)21-19-17-10-8-6-4-2/h23H,4-22H2,1-3H3;23H,3-22H2,1-2H3,(H,25,26).
What are the key properties of 2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid?
2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid has a molecular weight of 737.29 g/mol, XLogP of 16.76, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl hexadecanoate;2-octylhexadecanoic acid is sourced from PubChem (CID 87380356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).