methyl (Z)-4-bromo-3-methoxypent-2-enoate

C7H11BrO3 — CID 23514441

IUPACmethyl (Z)-4-bromo-3-methoxypent-2-enoate
SMILESCOC(=O)/C=C(\OC)C(C)Br
InChIInChI=1S/C7H11BrO3/c1-5(8)6(10-2)4-7(9)11-3/h4-5H,1-3H3/b6-4-
InChIKeyRQAYHTPHSTXAJM-XQRVVYSFSA-N
MW223.07 g/mol
LogP1.47
Rot. Bonds3

About methyl (Z)-4-bromo-3-methoxypent-2-enoate

methyl (Z)-4-bromo-3-methoxypent-2-enoate (PubChem CID 23514441) has the molecular formula C7H11BrO3 and a molecular weight of 223.07 g/mol. Its IUPAC name is methyl (Z)-4-bromo-3-methoxypent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-bromo-3-methoxypent-2-enoate
PubChem CID23514441
Molecular FormulaC7H11BrO3
Molecular Weight223.07 g/mol
Exact Mass221.99
IUPAC Namemethyl (Z)-4-bromo-3-methoxypent-2-enoate
SMILESCOC(=O)/C=C(\OC)C(C)Br
InChIInChI=1S/C7H11BrO3/c1-5(8)6(10-2)4-7(9)11-3/h4-5H,1-3H3/b6-4-
InChIKeyRQAYHTPHSTXAJM-XQRVVYSFSA-N
XLogP1.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-bromo-3-methoxypent-2-enoate
CID 59977658
4-bromo-3-methoxypent-2-ene
CID 88785690
methyl (2Z,6E)-3,5-dimethoxy-4-methylocta-2,6-dienoate
CID 20652480
methyl 4-methyl-3-phosphonooxypent-2-enoate
CID 154118688
methyl 4-bromopent-2-enoate
CID 54128087
dimethyl 2-methylbut-2-enedioate
CID 12045
methyl (Z)-3-methylpent-2-enoate
CID 12524083
methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl (Z)-3-trimethylsilylbut-2-enoate
CID 175176259
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
(E)-3-methoxy-4-methylpent-2-enoic acid
CID 84762834

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-bromo-3-methoxypent-2-enoate?
The IUPAC name of methyl (Z)-4-bromo-3-methoxypent-2-enoate (CID 23514441) is methyl (Z)-4-bromo-3-methoxypent-2-enoate.
What is the SMILES notation for methyl (Z)-4-bromo-3-methoxypent-2-enoate?
The canonical SMILES for methyl (Z)-4-bromo-3-methoxypent-2-enoate is COC(=O)/C=C(\OC)C(C)Br.
What is the InChIKey of methyl (Z)-4-bromo-3-methoxypent-2-enoate?
The InChIKey is RQAYHTPHSTXAJM-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H11BrO3/c1-5(8)6(10-2)4-7(9)11-3/h4-5H,1-3H3/b6-4-.
What are the key properties of methyl (Z)-4-bromo-3-methoxypent-2-enoate?
methyl (Z)-4-bromo-3-methoxypent-2-enoate has a molecular weight of 223.07 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-bromo-3-methoxypent-2-enoate is sourced from PubChem (CID 23514441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).