2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate

C16H24O3 — CID 134502371

IUPAC2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate
SMILESCCC(C)(O)c1ccc(CCOC(=O)C(C)C)cc1
InChIInChI=1S/C16H24O3/c1-5-16(4,18)14-8-6-13(7-9-14)10-11-19-15(17)12(2)3/h6-9,12,18H,5,10-11H2,1-4H3
InChIKeyLENKXFMJPCIRJR-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.05
Rot. Bonds6

About 2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate

2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate (PubChem CID 134502371) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate
PubChem CID134502371
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate
SMILESCCC(C)(O)c1ccc(CCOC(=O)C(C)C)cc1
InChIInChI=1S/C16H24O3/c1-5-16(4,18)14-8-6-13(7-9-14)10-11-19-15(17)12(2)3/h6-9,12,18H,5,10-11H2,1-4H3
InChIKeyLENKXFMJPCIRJR-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate?
The IUPAC name of 2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate (CID 134502371) is 2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate is CCC(C)(O)c1ccc(CCOC(=O)C(C)C)cc1.
What is the InChIKey of 2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate?
The InChIKey is LENKXFMJPCIRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-16(4,18)14-8-6-13(7-9-14)10-11-19-15(17)12(2)3/h6-9,12,18H,5,10-11H2,1-4H3.
What are the key properties of 2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate?
2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate has a molecular weight of 264.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxybutan-2-yl)phenyl]ethyl 2-methylpropanoate is sourced from PubChem (CID 134502371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).