2-pentylundecyl 2-ethylhexanoate

C24H48O2 — CID 11462797

IUPAC2-pentylundecyl 2-ethylhexanoate
SMILESCCCCCCCCCC(CCCCC)COC(=O)C(CC)CCCC
InChIInChI=1S/C24H48O2/c1-5-9-12-13-14-15-17-19-22(18-16-10-6-2)21-26-24(25)23(8-4)20-11-7-3/h22-23H,5-21H2,1-4H3
InChIKeyAJPCBBCBXSVYOY-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.08
Rot. Bonds19

About 2-pentylundecyl 2-ethylhexanoate

2-pentylundecyl 2-ethylhexanoate (PubChem CID 11462797) has the molecular formula C24H48O2 and a molecular weight of 368.65 g/mol. Its IUPAC name is 2-pentylundecyl 2-ethylhexanoate.

Molecular Properties

Compound Name2-pentylundecyl 2-ethylhexanoate
PubChem CID11462797
Molecular FormulaC24H48O2
Molecular Weight368.65 g/mol
Exact Mass368.37
IUPAC Name2-pentylundecyl 2-ethylhexanoate
SMILESCCCCCCCCCC(CCCCC)COC(=O)C(CC)CCCC
InChIInChI=1S/C24H48O2/c1-5-9-12-13-14-15-17-19-22(18-16-10-6-2)21-26-24(25)23(8-4)20-11-7-3/h22-23H,5-21H2,1-4H3
InChIKeyAJPCBBCBXSVYOY-UHFFFAOYSA-N
XLogP8.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.08
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-heptylundecyl 2-ethylhexanoate
CID 88536856
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
[3-(2-hexyldecoxy)-2-hydroxypropyl] 2-ethylhexanoate
CID 71398721
2-methylpropyl 2-ethylnonanoate
CID 175297252
ethyl 2-ethyldocosanoate
CID 175304380
2-butyloctyl carbamate
CID 22099120
decyl 2-ethyldecanoate
CID 22665194
2-butyltridecyl acetate
CID 163783668
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
hexadecyl 2-ethyldecanoate
CID 22665192
2-butyloctyl acetate
CID 87569476
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101

Frequently Asked Questions

What is the IUPAC name of 2-pentylundecyl 2-ethylhexanoate?
The IUPAC name of 2-pentylundecyl 2-ethylhexanoate (CID 11462797) is 2-pentylundecyl 2-ethylhexanoate.
What is the SMILES notation for 2-pentylundecyl 2-ethylhexanoate?
The canonical SMILES for 2-pentylundecyl 2-ethylhexanoate is CCCCCCCCCC(CCCCC)COC(=O)C(CC)CCCC.
What is the InChIKey of 2-pentylundecyl 2-ethylhexanoate?
The InChIKey is AJPCBBCBXSVYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2/c1-5-9-12-13-14-15-17-19-22(18-16-10-6-2)21-26-24(25)23(8-4)20-11-7-3/h22-23H,5-21H2,1-4H3.
What are the key properties of 2-pentylundecyl 2-ethylhexanoate?
2-pentylundecyl 2-ethylhexanoate has a molecular weight of 368.65 g/mol, XLogP of 8.08, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylundecyl 2-ethylhexanoate is sourced from PubChem (CID 11462797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).