butyl 4-dimethoxyboranylbenzoate

C13H19BO4 — CID 11107747

IUPACbutyl 4-dimethoxyboranylbenzoate
SMILESCCCCOC(=O)c1ccc(B(OC)OC)cc1
InChIInChI=1S/C13H19BO4/c1-4-5-10-18-13(15)11-6-8-12(9-7-11)14(16-2)17-3/h6-9H,4-5,10H2,1-3H3
InChIKeyDSBCYZBKXHNTIH-UHFFFAOYSA-N
MW250.10 g/mol
LogP1.63
Rot. Bonds7

About butyl 4-dimethoxyboranylbenzoate

butyl 4-dimethoxyboranylbenzoate (PubChem CID 11107747) has the molecular formula C13H19BO4 and a molecular weight of 250.10 g/mol. Its IUPAC name is butyl 4-dimethoxyboranylbenzoate.

Molecular Properties

Compound Namebutyl 4-dimethoxyboranylbenzoate
PubChem CID11107747
Molecular FormulaC13H19BO4
Molecular Weight250.10 g/mol
Exact Mass250.14
IUPAC Namebutyl 4-dimethoxyboranylbenzoate
SMILESCCCCOC(=O)c1ccc(B(OC)OC)cc1
InChIInChI=1S/C13H19BO4/c1-4-5-10-18-13(15)11-6-8-12(9-7-11)14(16-2)17-3/h6-9H,4-5,10H2,1-3H3
InChIKeyDSBCYZBKXHNTIH-UHFFFAOYSA-N
XLogP1.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
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
(111C)butyl benzoate
CID 11994383
icosyl 4-methoxybenzoate
CID 71438594
butyl 4-(hydroxymethyl)benzoate
CID 54464600
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
methyl 4-[[(4-butoxycarbonylbenzoyl)amino]carbamoyl]benzoate
CID 21415828
butyl benzoate;methane
CID 174523775

Frequently Asked Questions

What is the IUPAC name of butyl 4-dimethoxyboranylbenzoate?
The IUPAC name of butyl 4-dimethoxyboranylbenzoate (CID 11107747) is butyl 4-dimethoxyboranylbenzoate.
What is the SMILES notation for butyl 4-dimethoxyboranylbenzoate?
The canonical SMILES for butyl 4-dimethoxyboranylbenzoate is CCCCOC(=O)c1ccc(B(OC)OC)cc1.
What is the InChIKey of butyl 4-dimethoxyboranylbenzoate?
The InChIKey is DSBCYZBKXHNTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO4/c1-4-5-10-18-13(15)11-6-8-12(9-7-11)14(16-2)17-3/h6-9H,4-5,10H2,1-3H3.
What are the key properties of butyl 4-dimethoxyboranylbenzoate?
butyl 4-dimethoxyboranylbenzoate has a molecular weight of 250.10 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-dimethoxyboranylbenzoate is sourced from PubChem (CID 11107747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).