2-ethylhexyl 3-hexylundecanoate

C25H50O2 — CID 23148711

IUPAC2-ethylhexyl 3-hexylundecanoate
SMILESCCCCCCCCC(CCCCCC)CC(=O)OCC(CC)CCCC
InChIInChI=1S/C25H50O2/c1-5-9-12-14-15-17-20-24(19-16-13-10-6-2)21-25(26)27-22-23(8-4)18-11-7-3/h23-24H,5-22H2,1-4H3
InChIKeyLCGSVQLQKVPKIG-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.47
Rot. Bonds20

About 2-ethylhexyl 3-hexylundecanoate

2-ethylhexyl 3-hexylundecanoate (PubChem CID 23148711) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is 2-ethylhexyl 3-hexylundecanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-hexylundecanoate
PubChem CID23148711
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Name2-ethylhexyl 3-hexylundecanoate
SMILESCCCCCCCCC(CCCCCC)CC(=O)OCC(CC)CCCC
InChIInChI=1S/C25H50O2/c1-5-9-12-14-15-17-20-24(19-16-13-10-6-2)21-25(26)27-22-23(8-4)18-11-7-3/h23-24H,5-22H2,1-4H3
InChIKeyLCGSVQLQKVPKIG-UHFFFAOYSA-N
XLogP8.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.47
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

bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
2-ethyltridecyl propanoate
CID 172787512
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-hydroxybutyl 3-decylpentadecanoate
CID 87784521
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
bis(2-ethylhexyl) nonanedioate
CID 7642
ethyl 3-butylnonanoate
CID 131636821
nonyl 3-butyloctadecanoate
CID 175017137

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-hexylundecanoate?
The IUPAC name of 2-ethylhexyl 3-hexylundecanoate (CID 23148711) is 2-ethylhexyl 3-hexylundecanoate.
What is the SMILES notation for 2-ethylhexyl 3-hexylundecanoate?
The canonical SMILES for 2-ethylhexyl 3-hexylundecanoate is CCCCCCCCC(CCCCCC)CC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 3-hexylundecanoate?
The InChIKey is LCGSVQLQKVPKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-5-9-12-14-15-17-20-24(19-16-13-10-6-2)21-25(26)27-22-23(8-4)18-11-7-3/h23-24H,5-22H2,1-4H3.
What are the key properties of 2-ethylhexyl 3-hexylundecanoate?
2-ethylhexyl 3-hexylundecanoate has a molecular weight of 382.67 g/mol, XLogP of 8.47, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-hexylundecanoate is sourced from PubChem (CID 23148711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).