butyl benzoate;2-butylbenzoic acid

C22H28O4 — CID 159034222

IUPACbutyl benzoate;2-butylbenzoic acid
SMILESCCCCOC(=O)c1ccccc1.CCCCc1ccccc1C(=O)O
InChIInChI=1S/2C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10;1-2-3-6-9-7-4-5-8-10(9)11(12)13/h4-8H,2-3,9H2,1H3;4-5,7-8H,2-3,6H2,1H3,(H,12,13)
InChIKeyJVGHYPUCHHVTHG-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.37
Rot. Bonds8

About butyl benzoate;2-butylbenzoic acid

butyl benzoate;2-butylbenzoic acid (PubChem CID 159034222) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is butyl benzoate;2-butylbenzoic acid.

Molecular Properties

Compound Namebutyl benzoate;2-butylbenzoic acid
PubChem CID159034222
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namebutyl benzoate;2-butylbenzoic acid
SMILESCCCCOC(=O)c1ccccc1.CCCCc1ccccc1C(=O)O
InChIInChI=1S/2C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10;1-2-3-6-9-7-4-5-8-10(9)11(12)13/h4-8H,2-3,9H2,1H3;4-5,7-8H,2-3,6H2,1H3,(H,12,13)
InChIKeyJVGHYPUCHHVTHG-UHFFFAOYSA-N
XLogP5.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(111C)butyl benzoate
CID 11994383
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
butyl benzoate;hexyl benzoate
CID 22163024
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
azane;2-butylbenzoic acid
CID 174819524
methanol;pentyl benzoate
CID 175222419
hexyl benzoate
CID 23235
butyl 2-propylbenzoate
CID 20558593
dioctyl benzene-1,3-dicarboxylate;phthalic acid
CID 161370491
CID 172820816
CID 172820816
1,1'-biphenyl;butyl benzoate
CID 67401065

Frequently Asked Questions

What is the IUPAC name of butyl benzoate;2-butylbenzoic acid?
The IUPAC name of butyl benzoate;2-butylbenzoic acid (CID 159034222) is butyl benzoate;2-butylbenzoic acid.
What is the SMILES notation for butyl benzoate;2-butylbenzoic acid?
The canonical SMILES for butyl benzoate;2-butylbenzoic acid is CCCCOC(=O)c1ccccc1.CCCCc1ccccc1C(=O)O.
What is the InChIKey of butyl benzoate;2-butylbenzoic acid?
The InChIKey is JVGHYPUCHHVTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10;1-2-3-6-9-7-4-5-8-10(9)11(12)13/h4-8H,2-3,9H2,1H3;4-5,7-8H,2-3,6H2,1H3,(H,12,13).
What are the key properties of butyl benzoate;2-butylbenzoic acid?
butyl benzoate;2-butylbenzoic acid has a molecular weight of 356.46 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl benzoate;2-butylbenzoic acid is sourced from PubChem (CID 159034222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).