butyl 4-[butoxy(hydroxy)methyl]benzoate

C16H24O4 — CID 134568842

IUPACbutyl 4-[butoxy(hydroxy)methyl]benzoate
SMILESCCCCOC(=O)c1ccc(C(O)OCCCC)cc1
InChIInChI=1S/C16H24O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10,15,17H,3-6,11-12H2,1-2H3
InChIKeyRTPAXBZVOJSBEQ-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.45
Rot. Bonds9

About butyl 4-[butoxy(hydroxy)methyl]benzoate

butyl 4-[butoxy(hydroxy)methyl]benzoate (PubChem CID 134568842) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is butyl 4-[butoxy(hydroxy)methyl]benzoate.

Molecular Properties

Compound Namebutyl 4-[butoxy(hydroxy)methyl]benzoate
PubChem CID134568842
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namebutyl 4-[butoxy(hydroxy)methyl]benzoate
SMILESCCCCOC(=O)c1ccc(C(O)OCCCC)cc1
InChIInChI=1S/C16H24O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10,15,17H,3-6,11-12H2,1-2H3
InChIKeyRTPAXBZVOJSBEQ-UHFFFAOYSA-N
XLogP3.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(dicyanomethyl)benzoate
CID 102386818
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
azane;butyl 4-aminobenzoate
CID 175088613
dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14549128
(111C)butyl benzoate
CID 11994383
1-O-butyl 4-O-(2,2-dichloroethyl) benzene-1,4-dicarboxylate
CID 91692843
butyl 4-(hydroxymethyl)benzoate
CID 54464600
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492

Frequently Asked Questions

What is the IUPAC name of butyl 4-[butoxy(hydroxy)methyl]benzoate?
The IUPAC name of butyl 4-[butoxy(hydroxy)methyl]benzoate (CID 134568842) is butyl 4-[butoxy(hydroxy)methyl]benzoate.
What is the SMILES notation for butyl 4-[butoxy(hydroxy)methyl]benzoate?
The canonical SMILES for butyl 4-[butoxy(hydroxy)methyl]benzoate is CCCCOC(=O)c1ccc(C(O)OCCCC)cc1.
What is the InChIKey of butyl 4-[butoxy(hydroxy)methyl]benzoate?
The InChIKey is RTPAXBZVOJSBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10,15,17H,3-6,11-12H2,1-2H3.
What are the key properties of butyl 4-[butoxy(hydroxy)methyl]benzoate?
butyl 4-[butoxy(hydroxy)methyl]benzoate has a molecular weight of 280.36 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[butoxy(hydroxy)methyl]benzoate is sourced from PubChem (CID 134568842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).