methyl 2-bromo-5-methoxypentanoate

C7H13BrO3 — CID 130430198

IUPACmethyl 2-bromo-5-methoxypentanoate
SMILESCOCCCC(Br)C(=O)OC
InChIInChI=1S/C7H13BrO3/c1-10-5-3-4-6(8)7(9)11-2/h6H,3-5H2,1-2H3
InChIKeySOIZULSNXDQTAG-UHFFFAOYSA-N
MW225.08 g/mol
LogP1.35
Rot. Bonds5

About methyl 2-bromo-5-methoxypentanoate

methyl 2-bromo-5-methoxypentanoate (PubChem CID 130430198) has the molecular formula C7H13BrO3 and a molecular weight of 225.08 g/mol. Its IUPAC name is methyl 2-bromo-5-methoxypentanoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-methoxypentanoate
PubChem CID130430198
Molecular FormulaC7H13BrO3
Molecular Weight225.08 g/mol
Exact Mass224.00
IUPAC Namemethyl 2-bromo-5-methoxypentanoate
SMILESCOCCCC(Br)C(=O)OC
InChIInChI=1S/C7H13BrO3/c1-10-5-3-4-6(8)7(9)11-2/h6H,3-5H2,1-2H3
InChIKeySOIZULSNXDQTAG-UHFFFAOYSA-N
XLogP1.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-bromotetradecanoate
CID 95858647
CID 89010159
CID 89010159
methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 104559740
methyl 2-bromo-4-butoxybutanoate
CID 21468873
methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate
CID 81099418
methyl 2-bromo-3-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate
CID 103254031
2-amino-5-methoxypentanoic acid
CID 18361135
methyl 2-bromo-3-[ethyl(2-methoxyethyl)amino]propanoate
CID 81099300
dimethyl 2-azido-5-bromohexanedioate
CID 11426390
2-amino-5-methoxy-N-(3-methoxypropyl)pentanamide
CID 81081158
methyl (2R,3S)-2,3-dibromononanoate
CID 134966243
2-[(3-amino-2-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 114145147

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-methoxypentanoate?
The IUPAC name of methyl 2-bromo-5-methoxypentanoate (CID 130430198) is methyl 2-bromo-5-methoxypentanoate.
What is the SMILES notation for methyl 2-bromo-5-methoxypentanoate?
The canonical SMILES for methyl 2-bromo-5-methoxypentanoate is COCCCC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-5-methoxypentanoate?
The InChIKey is SOIZULSNXDQTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO3/c1-10-5-3-4-6(8)7(9)11-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 2-bromo-5-methoxypentanoate?
methyl 2-bromo-5-methoxypentanoate has a molecular weight of 225.08 g/mol, XLogP of 1.35, 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-methoxypentanoate is sourced from PubChem (CID 130430198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).