2-ethylundecyl nonanoate

C22H44O2 — CID 176969573

IUPAC2-ethylundecyl nonanoate
SMILESCCCCCCCCCC(CC)COC(=O)CCCCCCCC
InChIInChI=1S/C22H44O2/c1-4-7-9-11-13-14-16-18-21(6-3)20-24-22(23)19-17-15-12-10-8-5-2/h21H,4-20H2,1-3H3
InChIKeyKXSZTQBPAOYVNJ-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.45
Rot. Bonds18

About 2-ethylundecyl nonanoate

2-ethylundecyl nonanoate (PubChem CID 176969573) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is 2-ethylundecyl nonanoate.

Molecular Properties

Compound Name2-ethylundecyl nonanoate
PubChem CID176969573
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Name2-ethylundecyl nonanoate
SMILESCCCCCCCCCC(CC)COC(=O)CCCCCCCC
InChIInChI=1S/C22H44O2/c1-4-7-9-11-13-14-16-18-21(6-3)20-24-22(23)19-17-15-12-10-8-5-2/h21H,4-20H2,1-3H3
InChIKeyKXSZTQBPAOYVNJ-UHFFFAOYSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.45
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-ethylhexadecyl octadecanoate
CID 23363420
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
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
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-ethylundecyl nonanoate?
The IUPAC name of 2-ethylundecyl nonanoate (CID 176969573) is 2-ethylundecyl nonanoate.
What is the SMILES notation for 2-ethylundecyl nonanoate?
The canonical SMILES for 2-ethylundecyl nonanoate is CCCCCCCCCC(CC)COC(=O)CCCCCCCC.
What is the InChIKey of 2-ethylundecyl nonanoate?
The InChIKey is KXSZTQBPAOYVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-4-7-9-11-13-14-16-18-21(6-3)20-24-22(23)19-17-15-12-10-8-5-2/h21H,4-20H2,1-3H3.
What are the key properties of 2-ethylundecyl nonanoate?
2-ethylundecyl nonanoate has a molecular weight of 340.59 g/mol, XLogP of 7.45, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylundecyl nonanoate is sourced from PubChem (CID 176969573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).