ethyl 4-(3-hydroxybutyl)benzoate

C13H18O3 — CID 71663434

IUPACethyl 4-(3-hydroxybutyl)benzoate
SMILESCCOC(=O)c1ccc(CCC(C)O)cc1
InChIInChI=1S/C13H18O3/c1-3-16-13(15)12-8-6-11(7-9-12)5-4-10(2)14/h6-10,14H,3-5H2,1-2H3
InChIKeyKJKMSPMHKAECMI-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.18
Rot. Bonds5

About ethyl 4-(3-hydroxybutyl)benzoate

ethyl 4-(3-hydroxybutyl)benzoate (PubChem CID 71663434) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 4-(3-hydroxybutyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxybutyl)benzoate
PubChem CID71663434
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 4-(3-hydroxybutyl)benzoate
SMILESCCOC(=O)c1ccc(CCC(C)O)cc1
InChIInChI=1S/C13H18O3/c1-3-16-13(15)12-8-6-11(7-9-12)5-4-10(2)14/h6-10,14H,3-5H2,1-2H3
InChIKeyKJKMSPMHKAECMI-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
(2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid
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ethyl 4-[4-(2-aminopropyl)phenyl]benzoate
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ethyl 4-(2-acetyloxyethyl)benzoate
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CID 13302179
ethyl 4-[2-(methylamino)propyl]benzoate
CID 70900098
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
ethyl 4-[3-(dimethylamino)propyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxybutyl)benzoate?
The IUPAC name of ethyl 4-(3-hydroxybutyl)benzoate (CID 71663434) is ethyl 4-(3-hydroxybutyl)benzoate.
What is the SMILES notation for ethyl 4-(3-hydroxybutyl)benzoate?
The canonical SMILES for ethyl 4-(3-hydroxybutyl)benzoate is CCOC(=O)c1ccc(CCC(C)O)cc1.
What is the InChIKey of ethyl 4-(3-hydroxybutyl)benzoate?
The InChIKey is KJKMSPMHKAECMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-16-13(15)12-8-6-11(7-9-12)5-4-10(2)14/h6-10,14H,3-5H2,1-2H3.
What are the key properties of ethyl 4-(3-hydroxybutyl)benzoate?
ethyl 4-(3-hydroxybutyl)benzoate has a molecular weight of 222.28 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxybutyl)benzoate is sourced from PubChem (CID 71663434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).