ethyl 4-(1-hydroxybutyl)benzoate

C13H18O3 — CID 67981039

IUPACethyl 4-(1-hydroxybutyl)benzoate
SMILESCCCC(O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H18O3/c1-3-5-12(14)10-6-8-11(9-7-10)13(15)16-4-2/h6-9,12,14H,3-5H2,1-2H3
InChIKeyDUSUOKSXRIMTFK-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.70
Rot. Bonds5

About ethyl 4-(1-hydroxybutyl)benzoate

ethyl 4-(1-hydroxybutyl)benzoate (PubChem CID 67981039) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 4-(1-hydroxybutyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-hydroxybutyl)benzoate
PubChem CID67981039
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 4-(1-hydroxybutyl)benzoate
SMILESCCCC(O)c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H18O3/c1-3-5-12(14)10-6-8-11(9-7-10)13(15)16-4-2/h6-9,12,14H,3-5H2,1-2H3
InChIKeyDUSUOKSXRIMTFK-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-hydroxybutyl)benzoate?
The IUPAC name of ethyl 4-(1-hydroxybutyl)benzoate (CID 67981039) is ethyl 4-(1-hydroxybutyl)benzoate.
What is the SMILES notation for ethyl 4-(1-hydroxybutyl)benzoate?
The canonical SMILES for ethyl 4-(1-hydroxybutyl)benzoate is CCCC(O)c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(1-hydroxybutyl)benzoate?
The InChIKey is DUSUOKSXRIMTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-5-12(14)10-6-8-11(9-7-10)13(15)16-4-2/h6-9,12,14H,3-5H2,1-2H3.
What are the key properties of ethyl 4-(1-hydroxybutyl)benzoate?
ethyl 4-(1-hydroxybutyl)benzoate has a molecular weight of 222.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-hydroxybutyl)benzoate is sourced from PubChem (CID 67981039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).