phenyl 2-butyl-4-hydroxybenzoate

C17H18O3 — CID 174424023

IUPACphenyl 2-butyl-4-hydroxybenzoate
SMILESCCCCc1cc(O)ccc1C(=O)Oc1ccccc1
InChIInChI=1S/C17H18O3/c1-2-3-7-13-12-14(18)10-11-16(13)17(19)20-15-8-5-4-6-9-15/h4-6,8-12,18H,2-3,7H2,1H3
InChIKeyIEUPSQNHXSVSPX-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.95
Rot. Bonds5

About phenyl 2-butyl-4-hydroxybenzoate

phenyl 2-butyl-4-hydroxybenzoate (PubChem CID 174424023) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is phenyl 2-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Namephenyl 2-butyl-4-hydroxybenzoate
PubChem CID174424023
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namephenyl 2-butyl-4-hydroxybenzoate
SMILESCCCCc1cc(O)ccc1C(=O)Oc1ccccc1
InChIInChI=1S/C17H18O3/c1-2-3-7-13-12-14(18)10-11-16(13)17(19)20-15-8-5-4-6-9-15/h4-6,8-12,18H,2-3,7H2,1H3
InChIKeyIEUPSQNHXSVSPX-UHFFFAOYSA-N
XLogP3.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-hydroxy-2-propylbenzoate
CID 70366089
phenyl 2-butylbenzoate
CID 22439993
4-hydroxy-2-pentylbenzoic acid
CID 23618603
(2,4-ditert-butylphenyl) 2-butyl-4-hydroxybenzoate
CID 70364334
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
diphenyl 3,4-dioctylbenzene-1,2-dicarboxylate
CID 70005633
ethyl 4-hydroxy-2-propylbenzoate
CID 66937592
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
hexyl 4-hydroxybenzoate;2-hexyl-4-hydroxybenzoic acid
CID 161294107
2-[10-(2-carboxy-5-hydroxyphenyl)decyl]-4-hydroxybenzoic acid
CID 70479873

Frequently Asked Questions

What is the IUPAC name of phenyl 2-butyl-4-hydroxybenzoate?
The IUPAC name of phenyl 2-butyl-4-hydroxybenzoate (CID 174424023) is phenyl 2-butyl-4-hydroxybenzoate.
What is the SMILES notation for phenyl 2-butyl-4-hydroxybenzoate?
The canonical SMILES for phenyl 2-butyl-4-hydroxybenzoate is CCCCc1cc(O)ccc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-butyl-4-hydroxybenzoate?
The InChIKey is IEUPSQNHXSVSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-2-3-7-13-12-14(18)10-11-16(13)17(19)20-15-8-5-4-6-9-15/h4-6,8-12,18H,2-3,7H2,1H3.
What are the key properties of phenyl 2-butyl-4-hydroxybenzoate?
phenyl 2-butyl-4-hydroxybenzoate has a molecular weight of 270.33 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-butyl-4-hydroxybenzoate is sourced from PubChem (CID 174424023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).