ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate

C16H24O3 — CID 91468051

IUPACethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate
SMILESCCOC(=O)c1ccc(CC(C)O)cc1CC(C)C
InChIInChI=1S/C16H24O3/c1-5-19-16(18)15-7-6-13(9-12(4)17)10-14(15)8-11(2)3/h6-7,10-12,17H,5,8-9H2,1-4H3
InChIKeyUTKKRIYZNQHYOM-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.99
Rot. Bonds6

About ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate

ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate (PubChem CID 91468051) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate
PubChem CID91468051
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Nameethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate
SMILESCCOC(=O)c1ccc(CC(C)O)cc1CC(C)C
InChIInChI=1S/C16H24O3/c1-5-19-16(18)15-7-6-13(9-12(4)17)10-14(15)8-11(2)3/h6-7,10-12,17H,5,8-9H2,1-4H3
InChIKeyUTKKRIYZNQHYOM-UHFFFAOYSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-methoxy-4-(2-methylpropyl)benzoate
CID 141306392
ethyl 2-[2-(2-ethoxy-2-oxoethyl)-4-(2-methylpropyl)phenyl]acetate
CID 140674159
ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
CID 134649746
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504
2-(4-ethoxycarbonyl-3-hydroxyphenyl)acetic acid
CID 21261764
ethyl 3-carbamoyl-2-chloro-4-(2-hydroxypropyl)benzoate
CID 69349481
diethyl 4-(methoxymethyl)benzene-1,2-dicarboxylate
CID 141473681
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid
CID 67630711
ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate
CID 117344546
ethyl 4-(2-cyanoethyl)-2-(hydroxymethyl)benzoate
CID 134644382
2-(2-ethoxycarbonyl-5-ethylbenzoyl)oxyacetic acid
CID 101299980

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate?
The IUPAC name of ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate (CID 91468051) is ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate.
What is the SMILES notation for ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate?
The canonical SMILES for ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate is CCOC(=O)c1ccc(CC(C)O)cc1CC(C)C.
What is the InChIKey of ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate?
The InChIKey is UTKKRIYZNQHYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-19-16(18)15-7-6-13(9-12(4)17)10-14(15)8-11(2)3/h6-7,10-12,17H,5,8-9H2,1-4H3.
What are the key properties of ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate?
ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate has a molecular weight of 264.37 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-hydroxypropyl)-2-(2-methylpropyl)benzoate is sourced from PubChem (CID 91468051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).