methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate

C13H17BrO4 — CID 58248641

IUPACmethyl 8-(5-bromofuran-2-yl)-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H17BrO4/c1-17-13(16)7-5-3-2-4-6-10(15)11-8-9-12(14)18-11/h8-9H,2-7H2,1H3
InChIKeyZYKVRZUFGZLYCR-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.74
Rot. Bonds8

About methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate

methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate (PubChem CID 58248641) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-(5-bromofuran-2-yl)-8-oxooctanoate
PubChem CID58248641
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Namemethyl 8-(5-bromofuran-2-yl)-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H17BrO4/c1-17-13(16)7-5-3-2-4-6-10(15)11-8-9-12(14)18-11/h8-9H,2-7H2,1H3
InChIKeyZYKVRZUFGZLYCR-UHFFFAOYSA-N
XLogP3.74
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromofuran-2-yl)heptan-1-one
CID 114752198
1-(5-bromofuran-2-yl)-4-methoxybutan-1-one
CID 115815449
1-(5-bromofuran-2-yl)propan-1-one
CID 14547080
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
1-(5-bromofuran-2-yl)-4-(3,4-dimethoxyphenyl)butane-1,4-dione
CID 159254537
dimethyl 9-oxooctadecanedioate
CID 544455
1-(5-chlorofuran-2-yl)nonan-1-one
CID 106690921
methyl 6-[(5-methylfuran-2-carbonyl)amino]hexanoate
CID 43404643
methyl 20-bromoicosanoate
CID 155895697
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803

Frequently Asked Questions

What is the IUPAC name of methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate?
The IUPAC name of methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate (CID 58248641) is methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate.
What is the SMILES notation for methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate?
The canonical SMILES for methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate is COC(=O)CCCCCCC(=O)c1ccc(Br)o1.
What is the InChIKey of methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate?
The InChIKey is ZYKVRZUFGZLYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-17-13(16)7-5-3-2-4-6-10(15)11-8-9-12(14)18-11/h8-9H,2-7H2,1H3.
What are the key properties of methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate?
methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate has a molecular weight of 317.18 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate is sourced from PubChem (CID 58248641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).