methyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate

C13H21BrO3 — CID 57338833

IUPACmethyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate
SMILESCCCCC/C(Br)=C(\CCC(C)=O)C(=O)OC
InChIInChI=1S/C13H21BrO3/c1-4-5-6-7-12(14)11(13(16)17-3)9-8-10(2)15/h4-9H2,1-3H3/b12-11-
InChIKeyXHRHQWZYCURRBY-QXMHVHEDSA-N
MW305.21 g/mol
LogP3.76
Rot. Bonds8

About methyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate

methyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate (PubChem CID 57338833) has the molecular formula C13H21BrO3 and a molecular weight of 305.21 g/mol. Its IUPAC name is methyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate
PubChem CID57338833
Molecular FormulaC13H21BrO3
Molecular Weight305.21 g/mol
Exact Mass304.07
IUPAC Namemethyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate
SMILESCCCCC/C(Br)=C(\CCC(C)=O)C(=O)OC
InChIInChI=1S/C13H21BrO3/c1-4-5-6-7-12(14)11(13(16)17-3)9-8-10(2)15/h4-9H2,1-3H3/b12-11-
InChIKeyXHRHQWZYCURRBY-QXMHVHEDSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-3-butyl-5-methyl-2(5h)-furanone
CID 11776138
methyl (Z)-3-bromo-2-(3-oxopropyl)oct-2-enoate
CID 57338832
Methyl 2-bromo-3-oxocyclopentene-1-carboxylate
CID 102187940
methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate
CID 134965259
methyl (1Z)-2-bromocycloundecene-1-carboxylate
CID 12670604
Ethyl 2-bromocyclopentene-1-carboxylate
CID 18357951
4,5-Dibromo-3-butyl-5-ethylfuran-2-one
CID 122661324
Methyl 2-Bromo-1-cyclopentenecarboxylate
CID 139271324
methyl (2E)-5-oxo-2-propylidenehexanoate
CID 10442389
4,5-Dibromo-3-butyl-5-methylfuran-2-one
CID 10470736
methyl (2Z)-2-(1-acetyloxyethylidene)-5-oxohexanoate
CID 11160519
methyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate
CID 57338834

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate?
The IUPAC name of methyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate (CID 57338833) is methyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate.
What is the SMILES notation for methyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate?
The canonical SMILES for methyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate is CCCCC/C(Br)=C(\CCC(C)=O)C(=O)OC.
What is the InChIKey of methyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate?
The InChIKey is XHRHQWZYCURRBY-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H21BrO3/c1-4-5-6-7-12(14)11(13(16)17-3)9-8-10(2)15/h4-9H2,1-3H3/b12-11-.
What are the key properties of methyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate?
methyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate has a molecular weight of 305.21 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-bromo-2-(3-oxobutyl)oct-2-enoate is sourced from PubChem (CID 57338833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).