2-heptylundecyl 2-ethylhexanoate

C26H52O2 — CID 88536856

IUPAC2-heptylundecyl 2-ethylhexanoate
SMILESCCCCCCCCCC(CCCCCCC)COC(=O)C(CC)CCCC
InChIInChI=1S/C26H52O2/c1-5-9-12-14-15-17-19-21-24(20-18-16-13-10-6-2)23-28-26(27)25(8-4)22-11-7-3/h24-25H,5-23H2,1-4H3
InChIKeyDXTIUGYWBGDFLR-UHFFFAOYSA-N
MW396.70 g/mol
LogP8.86
Rot. Bonds21

About 2-heptylundecyl 2-ethylhexanoate

2-heptylundecyl 2-ethylhexanoate (PubChem CID 88536856) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 2-heptylundecyl 2-ethylhexanoate.

Molecular Properties

Compound Name2-heptylundecyl 2-ethylhexanoate
PubChem CID88536856
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name2-heptylundecyl 2-ethylhexanoate
SMILESCCCCCCCCCC(CCCCCCC)COC(=O)C(CC)CCCC
InChIInChI=1S/C26H52O2/c1-5-9-12-14-15-17-19-21-24(20-18-16-13-10-6-2)23-28-26(27)25(8-4)22-11-7-3/h24-25H,5-23H2,1-4H3
InChIKeyDXTIUGYWBGDFLR-UHFFFAOYSA-N
XLogP8.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-heptylundecyl 2-ethylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-pentylundecyl 2-ethylhexanoate
CID 11462797
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 acetate
CID 87569476
decyl 2-ethyldecanoate
CID 22665194
2-butyltridecyl acetate
CID 163783668
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
hexadecyl 2-ethyldecanoate
CID 22665192
2-butyloctyl carbamate
CID 22099120
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101

Frequently Asked Questions

What is the IUPAC name of 2-heptylundecyl 2-ethylhexanoate?
The IUPAC name of 2-heptylundecyl 2-ethylhexanoate (CID 88536856) is 2-heptylundecyl 2-ethylhexanoate.
What is the SMILES notation for 2-heptylundecyl 2-ethylhexanoate?
The canonical SMILES for 2-heptylundecyl 2-ethylhexanoate is CCCCCCCCCC(CCCCCCC)COC(=O)C(CC)CCCC.
What is the InChIKey of 2-heptylundecyl 2-ethylhexanoate?
The InChIKey is DXTIUGYWBGDFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-5-9-12-14-15-17-19-21-24(20-18-16-13-10-6-2)23-28-26(27)25(8-4)22-11-7-3/h24-25H,5-23H2,1-4H3.
What are the key properties of 2-heptylundecyl 2-ethylhexanoate?
2-heptylundecyl 2-ethylhexanoate has a molecular weight of 396.70 g/mol, XLogP of 8.86, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylundecyl 2-ethylhexanoate is sourced from PubChem (CID 88536856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).