methyl 2-bromo-5-butoxy-4-methylbenzoate

C13H17BrO3 — CID 170777712

IUPACmethyl 2-bromo-5-butoxy-4-methylbenzoate
SMILESCCCCOc1cc(C(=O)OC)c(Br)cc1C
InChIInChI=1S/C13H17BrO3/c1-4-5-6-17-12-8-10(13(15)16-3)11(14)7-9(12)2/h7-8H,4-6H2,1-3H3
InChIKeyBANSRIAEXDPGDZ-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.72
Rot. Bonds5

About methyl 2-bromo-5-butoxy-4-methylbenzoate

methyl 2-bromo-5-butoxy-4-methylbenzoate (PubChem CID 170777712) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is methyl 2-bromo-5-butoxy-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-butoxy-4-methylbenzoate
PubChem CID170777712
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Namemethyl 2-bromo-5-butoxy-4-methylbenzoate
SMILESCCCCOc1cc(C(=O)OC)c(Br)cc1C
InChIInChI=1S/C13H17BrO3/c1-4-5-6-17-12-8-10(13(15)16-3)11(14)7-9(12)2/h7-8H,4-6H2,1-3H3
InChIKeyBANSRIAEXDPGDZ-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
2-bromo-5-butoxy-4-methylbenzoic acid
CID 170777725
methyl 2-bromo-3,4,5-tributoxybenzoate
CID 89142836
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
methyl 3,4,5-tributoxy-2-(2,3,4-tributoxy-6-methoxycarbonylphenyl)benzoate
CID 89142847
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
methyl 2-bromo-4,6-dibutoxybenzoate
CID 70859460
methyl 4-butoxy-2-methyl-5-methylsulfonylbenzoate
CID 21463697
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate
CID 58334561

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-butoxy-4-methylbenzoate?
The IUPAC name of methyl 2-bromo-5-butoxy-4-methylbenzoate (CID 170777712) is methyl 2-bromo-5-butoxy-4-methylbenzoate.
What is the SMILES notation for methyl 2-bromo-5-butoxy-4-methylbenzoate?
The canonical SMILES for methyl 2-bromo-5-butoxy-4-methylbenzoate is CCCCOc1cc(C(=O)OC)c(Br)cc1C.
What is the InChIKey of methyl 2-bromo-5-butoxy-4-methylbenzoate?
The InChIKey is BANSRIAEXDPGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-4-5-6-17-12-8-10(13(15)16-3)11(14)7-9(12)2/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 2-bromo-5-butoxy-4-methylbenzoate?
methyl 2-bromo-5-butoxy-4-methylbenzoate has a molecular weight of 301.18 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-butoxy-4-methylbenzoate is sourced from PubChem (CID 170777712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).