methyl 5-bromo-3-methoxy-2-pentylbenzoate

C14H19BrO3 — CID 46846009

IUPACmethyl 5-bromo-3-methoxy-2-pentylbenzoate
SMILESCCCCCc1c(OC)cc(Br)cc1C(=O)OC
InChIInChI=1S/C14H19BrO3/c1-4-5-6-7-11-12(14(16)18-3)8-10(15)9-13(11)17-2/h8-9H,4-7H2,1-3H3
InChIKeyABZSQJDHZXBIIX-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.98
Rot. Bonds6

About methyl 5-bromo-3-methoxy-2-pentylbenzoate

methyl 5-bromo-3-methoxy-2-pentylbenzoate (PubChem CID 46846009) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is methyl 5-bromo-3-methoxy-2-pentylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-methoxy-2-pentylbenzoate
PubChem CID46846009
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Namemethyl 5-bromo-3-methoxy-2-pentylbenzoate
SMILESCCCCCc1c(OC)cc(Br)cc1C(=O)OC
InChIInChI=1S/C14H19BrO3/c1-4-5-6-7-11-12(14(16)18-3)8-10(15)9-13(11)17-2/h8-9H,4-7H2,1-3H3
InChIKeyABZSQJDHZXBIIX-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-methoxy-2-pentylbenzoate?
The IUPAC name of methyl 5-bromo-3-methoxy-2-pentylbenzoate (CID 46846009) is methyl 5-bromo-3-methoxy-2-pentylbenzoate.
What is the SMILES notation for methyl 5-bromo-3-methoxy-2-pentylbenzoate?
The canonical SMILES for methyl 5-bromo-3-methoxy-2-pentylbenzoate is CCCCCc1c(OC)cc(Br)cc1C(=O)OC.
What is the InChIKey of methyl 5-bromo-3-methoxy-2-pentylbenzoate?
The InChIKey is ABZSQJDHZXBIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-4-5-6-7-11-12(14(16)18-3)8-10(15)9-13(11)17-2/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 5-bromo-3-methoxy-2-pentylbenzoate?
methyl 5-bromo-3-methoxy-2-pentylbenzoate has a molecular weight of 315.21 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-methoxy-2-pentylbenzoate is sourced from PubChem (CID 46846009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).