3-methylbutyl 3-bromo-4-ethoxybenzoate

C14H19BrO3 — CID 54793263

IUPAC3-methylbutyl 3-bromo-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCCC(C)C)cc1Br
InChIInChI=1S/C14H19BrO3/c1-4-17-13-6-5-11(9-12(13)15)14(16)18-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyWBVVPPYKZYWWPA-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.05
Rot. Bonds6

About 3-methylbutyl 3-bromo-4-ethoxybenzoate

3-methylbutyl 3-bromo-4-ethoxybenzoate (PubChem CID 54793263) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-methylbutyl 3-bromo-4-ethoxybenzoate.

Molecular Properties

Compound Name3-methylbutyl 3-bromo-4-ethoxybenzoate
PubChem CID54793263
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name3-methylbutyl 3-bromo-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCCC(C)C)cc1Br
InChIInChI=1S/C14H19BrO3/c1-4-17-13-6-5-11(9-12(13)15)14(16)18-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyWBVVPPYKZYWWPA-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284
prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793288
benzyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793286
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
CID 104656822
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate
CID 19168857
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-bromo-4-ethoxybenzoate?
The IUPAC name of 3-methylbutyl 3-bromo-4-ethoxybenzoate (CID 54793263) is 3-methylbutyl 3-bromo-4-ethoxybenzoate.
What is the SMILES notation for 3-methylbutyl 3-bromo-4-ethoxybenzoate?
The canonical SMILES for 3-methylbutyl 3-bromo-4-ethoxybenzoate is CCOc1ccc(C(=O)OCCC(C)C)cc1Br.
What is the InChIKey of 3-methylbutyl 3-bromo-4-ethoxybenzoate?
The InChIKey is WBVVPPYKZYWWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-4-17-13-6-5-11(9-12(13)15)14(16)18-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of 3-methylbutyl 3-bromo-4-ethoxybenzoate?
3-methylbutyl 3-bromo-4-ethoxybenzoate has a molecular weight of 315.21 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-bromo-4-ethoxybenzoate is sourced from PubChem (CID 54793263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).