butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate

C26H36O7 — CID 161417517

IUPACbutyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate
SMILESCCCCOC(=O)c1ccc(O)cc1.CCCCOC(=O)c1ccc(OCC(O)CC)cc1
InChIInChI=1S/C15H22O4.C11H14O3/c1-3-5-10-18-15(17)12-6-8-14(9-7-12)19-11-13(16)4-2;1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h6-9,13,16H,3-5,10-11H2,1-2H3;4-7,12H,2-3,8H2,1H3
InChIKeyVWGXKCRAYFMAHZ-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.14
Rot. Bonds12

About butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate

butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate (PubChem CID 161417517) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate.

Molecular Properties

Compound Namebutyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate
PubChem CID161417517
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Namebutyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate
SMILESCCCCOC(=O)c1ccc(O)cc1.CCCCOC(=O)c1ccc(OCC(O)CC)cc1
InChIInChI=1S/C15H22O4.C11H14O3/c1-3-5-10-18-15(17)12-6-8-14(9-7-12)19-11-13(16)4-2;1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h6-9,13,16H,3-5,10-11H2,1-2H3;4-7,12H,2-3,8H2,1H3
InChIKeyVWGXKCRAYFMAHZ-UHFFFAOYSA-N
XLogP5.14
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
butyl 4-(2-methylpropoxy)benzoate
CID 82186422
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
butane;docosyl 4-hydroxybenzoate
CID 175271638
propyl 4-butoxybenzoate
CID 43389566
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
butyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 13176542
propyl 4-hydroxybenzoate
CID 66683808
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325

Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate?
The IUPAC name of butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate (CID 161417517) is butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate.
What is the SMILES notation for butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate?
The canonical SMILES for butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate is CCCCOC(=O)c1ccc(O)cc1.CCCCOC(=O)c1ccc(OCC(O)CC)cc1.
What is the InChIKey of butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate?
The InChIKey is VWGXKCRAYFMAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4.C11H14O3/c1-3-5-10-18-15(17)12-6-8-14(9-7-12)19-11-13(16)4-2;1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h6-9,13,16H,3-5,10-11H2,1-2H3;4-7,12H,2-3,8H2,1H3.
What are the key properties of butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate?
butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate has a molecular weight of 460.57 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxybenzoate;butyl 4-(2-hydroxybutoxy)benzoate is sourced from PubChem (CID 161417517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).