butyl benzoate;hexyl benzoate

C24H32O4 — CID 22163024

IUPACbutyl benzoate;hexyl benzoate
SMILESCCCCCCOC(=O)c1ccccc1.CCCCOC(=O)c1ccccc1
InChIInChI=1S/C13H18O2.C11H14O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12;1-2-3-9-13-11(12)10-7-5-4-6-8-10/h5-7,9-10H,2-4,8,11H2,1H3;4-8H,2-3,9H2,1H3
InChIKeyODJUTZNQFXXHRY-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.07
Rot. Bonds10

About butyl benzoate;hexyl benzoate

butyl benzoate;hexyl benzoate (PubChem CID 22163024) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is butyl benzoate;hexyl benzoate.

Molecular Properties

Compound Namebutyl benzoate;hexyl benzoate
PubChem CID22163024
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Namebutyl benzoate;hexyl benzoate
SMILESCCCCCCOC(=O)c1ccccc1.CCCCOC(=O)c1ccccc1
InChIInChI=1S/C13H18O2.C11H14O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12;1-2-3-9-13-11(12)10-7-5-4-6-8-10/h5-7,9-10H,2-4,8,11H2,1H3;4-8H,2-3,9H2,1H3
InChIKeyODJUTZNQFXXHRY-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl benzoate
CID 23235
CID 172820816
CID 172820816
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
(111C)butyl benzoate
CID 11994383
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
2-benzoyloxyethyl benzoate;dioctyl benzene-1,2-dicarboxylate
CID 70008331
1,1'-biphenyl;butyl benzoate
CID 67401065
sodium;dodecyl benzoate;benzoate
CID 146467201
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of butyl benzoate;hexyl benzoate?
The IUPAC name of butyl benzoate;hexyl benzoate (CID 22163024) is butyl benzoate;hexyl benzoate.
What is the SMILES notation for butyl benzoate;hexyl benzoate?
The canonical SMILES for butyl benzoate;hexyl benzoate is CCCCCCOC(=O)c1ccccc1.CCCCOC(=O)c1ccccc1.
What is the InChIKey of butyl benzoate;hexyl benzoate?
The InChIKey is ODJUTZNQFXXHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C11H14O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12;1-2-3-9-13-11(12)10-7-5-4-6-8-10/h5-7,9-10H,2-4,8,11H2,1H3;4-8H,2-3,9H2,1H3.
What are the key properties of butyl benzoate;hexyl benzoate?
butyl benzoate;hexyl benzoate has a molecular weight of 384.52 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl benzoate;hexyl benzoate is sourced from PubChem (CID 22163024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).