2-ethylhexyl 4-tert-butylbenzoate

C19H30O2 — CID 91752094

IUPAC2-ethylhexyl 4-tert-butylbenzoate
SMILESCCCCC(CC)COC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H30O2/c1-6-8-9-15(7-2)14-21-18(20)16-10-12-17(13-11-16)19(3,4)5/h10-13,15H,6-9,14H2,1-5H3
InChIKeySBTSOUSSYNGQHT-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.36
Rot. Bonds7

About 2-ethylhexyl 4-tert-butylbenzoate

2-ethylhexyl 4-tert-butylbenzoate (PubChem CID 91752094) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-ethylhexyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name2-ethylhexyl 4-tert-butylbenzoate
PubChem CID91752094
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name2-ethylhexyl 4-tert-butylbenzoate
SMILESCCCCC(CC)COC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H30O2/c1-6-8-9-15(7-2)14-21-18(20)16-10-12-17(13-11-16)19(3,4)5/h10-13,15H,6-9,14H2,1-5H3
InChIKeySBTSOUSSYNGQHT-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-tert-butylbenzoate?
The IUPAC name of 2-ethylhexyl 4-tert-butylbenzoate (CID 91752094) is 2-ethylhexyl 4-tert-butylbenzoate.
What is the SMILES notation for 2-ethylhexyl 4-tert-butylbenzoate?
The canonical SMILES for 2-ethylhexyl 4-tert-butylbenzoate is CCCCC(CC)COC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-ethylhexyl 4-tert-butylbenzoate?
The InChIKey is SBTSOUSSYNGQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-6-8-9-15(7-2)14-21-18(20)16-10-12-17(13-11-16)19(3,4)5/h10-13,15H,6-9,14H2,1-5H3.
What are the key properties of 2-ethylhexyl 4-tert-butylbenzoate?
2-ethylhexyl 4-tert-butylbenzoate has a molecular weight of 290.45 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-tert-butylbenzoate is sourced from PubChem (CID 91752094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).