dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate

C17H23BrO5 — CID 101419029

IUPACdimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(C(C)=O)=C(CCCC(C)Br)C1
InChIInChI=1S/C17H23BrO5/c1-10(18)6-5-7-12-8-14(16(20)22-3)15(17(21)23-4)9-13(12)11(2)19/h10H,5-9H2,1-4H3
InChIKeyREASVGWEIZGXJS-UHFFFAOYSA-N
MW387.27 g/mol
LogP3.26
Rot. Bonds7

About dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate

dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 101419029) has the molecular formula C17H23BrO5 and a molecular weight of 387.27 g/mol. Its IUPAC name is dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID101419029
Molecular FormulaC17H23BrO5
Molecular Weight387.27 g/mol
Exact Mass386.07
IUPAC Namedimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)CC(C(C)=O)=C(CCCC(C)Br)C1
InChIInChI=1S/C17H23BrO5/c1-10(18)6-5-7-12-8-14(16(20)22-3)15(17(21)23-4)9-13(12)11(2)19/h10H,5-9H2,1-4H3
InChIKeyREASVGWEIZGXJS-UHFFFAOYSA-N
XLogP3.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
CID 71506515
Dimethyl 5-bromo-4-fluoro-3,4,5,6-tetrahydrophthalate
CID 19019919
methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate
CID 57338836
Ethyl 3-(2-((2-bromoallyl)oxy)-6-oxocyclohex-1-en-1-yl)propanoate
CID 71514123
methyl (2Z)-2-(1-bromoethylidene)-5-oxoheptanoate
CID 134965259
methyl (1Z)-2-bromocycloundecene-1-carboxylate
CID 12670604
Methyl 2-(7-methoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate
CID 14463840
Dimethyl 3-bromocyclohexene-1,2-dicarboxylate
CID 53846554
Ethyl 2-(3-ethoxy-3-oxopropyl)-3-oxocyclohexene-1-carboxylate
CID 85864416
methyl (1Z)-2-(bromomethyl)cycloundecene-1-carboxylate
CID 117835061
Ethyl 2-(7-ethoxy-7-oxoheptyl)-3-oxocyclopentene-1-carboxylate
CID 154088820
Methyl 2-bromocyclopentadecene-1-carboxylate
CID 177721866

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate (CID 101419029) is dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)CC(C(C)=O)=C(CCCC(C)Br)C1.
What is the InChIKey of dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is REASVGWEIZGXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO5/c1-10(18)6-5-7-12-8-14(16(20)22-3)15(17(21)23-4)9-13(12)11(2)19/h10H,5-9H2,1-4H3.
What are the key properties of dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate?
dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 387.27 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-acetyl-5-(4-bromopentyl)cyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 101419029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).