methyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate

C9H15BrO2 — CID 148536843

IUPACmethyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate
SMILESC=CC(C(=O)OC)[C@@H](C)[C@@H](C)Br
InChIInChI=1S/C9H15BrO2/c1-5-8(9(11)12-4)6(2)7(3)10/h5-8H,1H2,2-4H3/t6-,7+,8?/m0/s1
InChIKeyMRJTYLBHZRAEFQ-KJFJCRTCSA-N
MW235.12 g/mol
LogP2.38
Rot. Bonds4

About methyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate

methyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate (PubChem CID 148536843) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is methyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate
PubChem CID148536843
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Namemethyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate
SMILESC=CC(C(=O)OC)[C@@H](C)[C@@H](C)Br
InChIInChI=1S/C9H15BrO2/c1-5-8(9(11)12-4)6(2)7(3)10/h5-8H,1H2,2-4H3/t6-,7+,8?/m0/s1
InChIKeyMRJTYLBHZRAEFQ-KJFJCRTCSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate?
The IUPAC name of methyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate (CID 148536843) is methyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate.
What is the SMILES notation for methyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate?
The canonical SMILES for methyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate is C=CC(C(=O)OC)[C@@H](C)[C@@H](C)Br.
What is the InChIKey of methyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate?
The InChIKey is MRJTYLBHZRAEFQ-KJFJCRTCSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-5-8(9(11)12-4)6(2)7(3)10/h5-8H,1H2,2-4H3/t6-,7+,8?/m0/s1.
What are the key properties of methyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate?
methyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate has a molecular weight of 235.12 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-bromo-2-ethenyl-3-methylpentanoate is sourced from PubChem (CID 148536843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).