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

C14H23BrO3 — CID 57338834

IUPACmethyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate
SMILESCCCCC/C(Br)=C(\CCC(=O)CC)C(=O)OC
InChIInChI=1S/C14H23BrO3/c1-4-6-7-8-13(15)12(14(17)18-3)10-9-11(16)5-2/h4-10H2,1-3H3/b13-12-
InChIKeyRAUJNNDYLWLGMT-SEYXRHQNSA-N
MW319.24 g/mol
LogP4.15
Rot. Bonds9

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

methyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate (PubChem CID 57338834) has the molecular formula C14H23BrO3 and a molecular weight of 319.24 g/mol. Its IUPAC name is methyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate
PubChem CID57338834
Molecular FormulaC14H23BrO3
Molecular Weight319.24 g/mol
Exact Mass318.08
IUPAC Namemethyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate
SMILESCCCCC/C(Br)=C(\CCC(=O)CC)C(=O)OC
InChIInChI=1S/C14H23BrO3/c1-4-6-7-8-13(15)12(14(17)18-3)10-9-11(16)5-2/h4-10H2,1-3H3/b13-12-
InChIKeyRAUJNNDYLWLGMT-SEYXRHQNSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 54.15
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

Ethyl 2-bromocyclohexen-1-carboxylate
CID 18357943
Methyl 2-methyl-3-oxocyclopent-1-ene-1-carboxylate
CID 227457
Methyl 2-methyl-5-oxocycloheptene-1-carboxylate
CID 11830056
methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate
CID 57338836
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
Methyl 2-Bromo-1-cyclohexenecarboxylate
CID 12859717
2-Bromo-5-oxo-1-cyclopentene-1-heptanoic Acid Methyl Ester
CID 13823967
3-Bromo-cyclopent-1-ene-1,2-dicarboxylic acid dimethyl ester
CID 14376549
Methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate
CID 14463840
Methyl 2-(bromomethyl)cyclopentene-1-carboxylate
CID 20642572

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate?
The IUPAC name of methyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate (CID 57338834) is methyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate.
What is the SMILES notation for methyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate?
The canonical SMILES for methyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate is CCCCC/C(Br)=C(\CCC(=O)CC)C(=O)OC.
What is the InChIKey of methyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate?
The InChIKey is RAUJNNDYLWLGMT-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H23BrO3/c1-4-6-7-8-13(15)12(14(17)18-3)10-9-11(16)5-2/h4-10H2,1-3H3/b13-12-.
What are the key properties of methyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate?
methyl (Z)-3-bromo-2-(3-oxopentyl)oct-2-enoate has a molecular weight of 319.24 g/mol, XLogP of 4.15, 9 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-oxopentyl)oct-2-enoate is sourced from PubChem (CID 57338834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).