ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate

C16H24O3 — CID 156698914

IUPACethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(CCC(C)(C)O)cc1
InChIInChI=1S/C16H24O3/c1-4-19-15(17)10-9-13-5-7-14(8-6-13)11-12-16(2,3)18/h5-8,18H,4,9-12H2,1-3H3
InChIKeyAGHQTIFGGPRRQC-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.89
Rot. Bonds7

About ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate

ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate (PubChem CID 156698914) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
PubChem CID156698914
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Nameethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(CCC(C)(C)O)cc1
InChIInChI=1S/C16H24O3/c1-4-19-15(17)10-9-13-5-7-14(8-6-13)11-12-16(2,3)18/h5-8,18H,4,9-12H2,1-3H3
InChIKeyAGHQTIFGGPRRQC-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778
ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
ethyl 3-(4-isocyanophenyl)propanoate
CID 88530611
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877
ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate
CID 158053687
[4-(3-ethoxy-3-oxopropyl)phenoxy]boronic acid
CID 67296509
ethyl 3-[4-(azepan-1-yl)phenyl]propanoate
CID 59859896
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
ethyl 3-amino-5-(4-methoxyphenyl)-3-methylpentanoate
CID 79848371
4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid
CID 117108398
ethyl 4-(4-methylphenyl)butanoate
CID 10013221

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate (CID 156698914) is ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate is CCOC(=O)CCc1ccc(CCC(C)(C)O)cc1.
What is the InChIKey of ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate?
The InChIKey is AGHQTIFGGPRRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-19-15(17)10-9-13-5-7-14(8-6-13)11-12-16(2,3)18/h5-8,18H,4,9-12H2,1-3H3.
What are the key properties of ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate?
ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate has a molecular weight of 264.37 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate is sourced from PubChem (CID 156698914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).