2-hexyldecyl 2-ethylbenzoate

C25H42O2 — CID 139434549

IUPAC2-hexyldecyl 2-ethylbenzoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)c1ccccc1CC
InChIInChI=1S/C25H42O2/c1-4-7-9-11-12-14-18-22(17-13-10-8-5-2)21-27-25(26)24-20-16-15-19-23(24)6-3/h15-16,19-20,22H,4-14,17-18,21H2,1-3H3
InChIKeyBAWICHCYJOPLOZ-UHFFFAOYSA-N
MW374.61 g/mol
LogP7.74
Rot. Bonds16

About 2-hexyldecyl 2-ethylbenzoate

2-hexyldecyl 2-ethylbenzoate (PubChem CID 139434549) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is 2-hexyldecyl 2-ethylbenzoate.

Molecular Properties

Compound Name2-hexyldecyl 2-ethylbenzoate
PubChem CID139434549
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name2-hexyldecyl 2-ethylbenzoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)c1ccccc1CC
InChIInChI=1S/C25H42O2/c1-4-7-9-11-12-14-18-22(17-13-10-8-5-2)21-27-25(26)24-20-16-15-19-23(24)6-3/h15-16,19-20,22H,4-14,17-18,21H2,1-3H3
InChIKeyBAWICHCYJOPLOZ-UHFFFAOYSA-N
XLogP7.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.74
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-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
2-heptylundecyl 2-phenylacetate
CID 129279288
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-O-(2-ethylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720158
2-decyldodecyl 2-phenylacetate
CID 129279320
2-methylbutyl 2-ethylbenzoate
CID 175585284
2-decyltetradecyl 4-hydroxybenzoate
CID 22356700

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 2-ethylbenzoate?
The IUPAC name of 2-hexyldecyl 2-ethylbenzoate (CID 139434549) is 2-hexyldecyl 2-ethylbenzoate.
What is the SMILES notation for 2-hexyldecyl 2-ethylbenzoate?
The canonical SMILES for 2-hexyldecyl 2-ethylbenzoate is CCCCCCCCC(CCCCCC)COC(=O)c1ccccc1CC.
What is the InChIKey of 2-hexyldecyl 2-ethylbenzoate?
The InChIKey is BAWICHCYJOPLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2/c1-4-7-9-11-12-14-18-22(17-13-10-8-5-2)21-27-25(26)24-20-16-15-19-23(24)6-3/h15-16,19-20,22H,4-14,17-18,21H2,1-3H3.
What are the key properties of 2-hexyldecyl 2-ethylbenzoate?
2-hexyldecyl 2-ethylbenzoate has a molecular weight of 374.61 g/mol, XLogP of 7.74, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 2-ethylbenzoate is sourced from PubChem (CID 139434549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).