(3-butoxycarbonylphenyl)boronic acid

C11H15BO4 — CID 11183638

IUPAC(3-butoxycarbonylphenyl)boronic acid
SMILESCCCCOC(=O)c1cccc(B(O)O)c1
InChIInChI=1S/C11H15BO4/c1-2-3-7-16-11(13)9-5-4-6-10(8-9)12(14)15/h4-6,8,14-15H,2-3,7H2,1H3
InChIKeyGXRBUIKBJAGBSJ-UHFFFAOYSA-N
MW222.05 g/mol
LogP0.32
Rot. Bonds5

About (3-butoxycarbonylphenyl)boronic acid

(3-butoxycarbonylphenyl)boronic acid (PubChem CID 11183638) has the molecular formula C11H15BO4 and a molecular weight of 222.05 g/mol. Its IUPAC name is (3-butoxycarbonylphenyl)boronic acid.

Molecular Properties

Compound Name(3-butoxycarbonylphenyl)boronic acid
PubChem CID11183638
Molecular FormulaC11H15BO4
Molecular Weight222.05 g/mol
Exact Mass222.11
IUPAC Name(3-butoxycarbonylphenyl)boronic acid
SMILESCCCCOC(=O)c1cccc(B(O)O)c1
InChIInChI=1S/C11H15BO4/c1-2-3-7-16-11(13)9-5-4-6-10(8-9)12(14)15/h4-6,8,14-15H,2-3,7H2,1H3
InChIKeyGXRBUIKBJAGBSJ-UHFFFAOYSA-N
XLogP0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.05
LogP ≤ 50.32
H-Bond Donors ≤ 52
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

butyl 3-carbamoylbenzoate
CID 112725414
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
(111C)butyl benzoate
CID 11994383
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
heptadecyl 3-fluorobenzoate
CID 588123
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
butyl 3-(N'-hydroxycarbamimidoyl)benzoate
CID 123693701
heptyl 3-chlorosulfonylbenzoate
CID 65374308

Frequently Asked Questions

What is the IUPAC name of (3-butoxycarbonylphenyl)boronic acid?
The IUPAC name of (3-butoxycarbonylphenyl)boronic acid (CID 11183638) is (3-butoxycarbonylphenyl)boronic acid.
What is the SMILES notation for (3-butoxycarbonylphenyl)boronic acid?
The canonical SMILES for (3-butoxycarbonylphenyl)boronic acid is CCCCOC(=O)c1cccc(B(O)O)c1.
What is the InChIKey of (3-butoxycarbonylphenyl)boronic acid?
The InChIKey is GXRBUIKBJAGBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO4/c1-2-3-7-16-11(13)9-5-4-6-10(8-9)12(14)15/h4-6,8,14-15H,2-3,7H2,1H3.
What are the key properties of (3-butoxycarbonylphenyl)boronic acid?
(3-butoxycarbonylphenyl)boronic acid has a molecular weight of 222.05 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxycarbonylphenyl)boronic acid is sourced from PubChem (CID 11183638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).