methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate

C15H21BrO4 — CID 139719603

IUPACmethyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate
SMILESCCCCC(Br)c1c(C(=O)OC)ccc(OC)c1OC
InChIInChI=1S/C15H21BrO4/c1-5-6-7-11(16)13-10(15(17)20-4)8-9-12(18-2)14(13)19-3/h8-9,11H,5-7H2,1-4H3
InChIKeyNXKRTQHAHJGDRZ-UHFFFAOYSA-N
MW345.23 g/mol
LogP4.12
Rot. Bonds7

About methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate

methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate (PubChem CID 139719603) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate
PubChem CID139719603
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Namemethyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate
SMILESCCCCC(Br)c1c(C(=O)OC)ccc(OC)c1OC
InChIInChI=1S/C15H21BrO4/c1-5-6-7-11(16)13-10(15(17)20-4)8-9-12(18-2)14(13)19-3/h8-9,11H,5-7H2,1-4H3
InChIKeyNXKRTQHAHJGDRZ-UHFFFAOYSA-N
XLogP4.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3,4-dimethoxybenzene-1,2-dicarboxylate
CID 16637829
methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate
CID 69042998
(2,6-dimethoxyphenyl) (2R)-2-bromohexanoate
CID 129365299
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
2,3,4-trimethoxy-N-nonylbenzamide
CID 46549952
N-[3-(2-bromohexanoyl)-4-methoxyphenyl]acetamide
CID 88915095
methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076
ethyl 2-hydroxy-2-(2,3,6-trimethoxyphenyl)acetate
CID 117428823
2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
CID 154057350
methyl 3,4-dibutoxy-2-hydroxybenzoate
CID 122417744
methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate
CID 162701408
[dibutyl-[dibutyl-(2,3,4-trimethoxybenzoyl)oxystannyl]oxystannyl] 2,3,4-trimethoxybenzoate
CID 16683191

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate?
The IUPAC name of methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate (CID 139719603) is methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate.
What is the SMILES notation for methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate?
The canonical SMILES for methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate is CCCCC(Br)c1c(C(=O)OC)ccc(OC)c1OC.
What is the InChIKey of methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate?
The InChIKey is NXKRTQHAHJGDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4/c1-5-6-7-11(16)13-10(15(17)20-4)8-9-12(18-2)14(13)19-3/h8-9,11H,5-7H2,1-4H3.
What are the key properties of methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate?
methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate has a molecular weight of 345.23 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate is sourced from PubChem (CID 139719603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).