2-ethylhexyl 4-chlorobenzoate

C15H21ClO2 — CID 551062

IUPAC2-ethylhexyl 4-chlorobenzoate
SMILESCCCCC(CC)COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClO2/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12H,3-6,11H2,1-2H3
InChIKeyLJSZIRJNNMSLKF-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.71
Rot. Bonds7

About 2-ethylhexyl 4-chlorobenzoate

2-ethylhexyl 4-chlorobenzoate (PubChem CID 551062) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 2-ethylhexyl 4-chlorobenzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-chlorobenzoate
PubChem CID551062
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name2-ethylhexyl 4-chlorobenzoate
SMILESCCCCC(CC)COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClO2/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12H,3-6,11H2,1-2H3
InChIKeyLJSZIRJNNMSLKF-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-chlorobenzoate?
The IUPAC name of 2-ethylhexyl 4-chlorobenzoate (CID 551062) is 2-ethylhexyl 4-chlorobenzoate.
What is the SMILES notation for 2-ethylhexyl 4-chlorobenzoate?
The canonical SMILES for 2-ethylhexyl 4-chlorobenzoate is CCCCC(CC)COC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-ethylhexyl 4-chlorobenzoate?
The InChIKey is LJSZIRJNNMSLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 2-ethylhexyl 4-chlorobenzoate?
2-ethylhexyl 4-chlorobenzoate has a molecular weight of 268.78 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-chlorobenzoate is sourced from PubChem (CID 551062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).