1-(5-bromofuran-2-yl)tridecan-1-one

C17H27BrO2 — CID 12603011

IUPAC1-(5-bromofuran-2-yl)tridecan-1-one
SMILESCCCCCCCCCCCCC(=O)c1ccc(Br)o1
InChIInChI=1S/C17H27BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)16-13-14-17(18)20-16/h13-14H,2-12H2,1H3
InChIKeyFFBPHFMYYNNMFQ-UHFFFAOYSA-N
MW343.31 g/mol
LogP6.54
Rot. Bonds12

About 1-(5-bromofuran-2-yl)tridecan-1-one

1-(5-bromofuran-2-yl)tridecan-1-one (PubChem CID 12603011) has the molecular formula C17H27BrO2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-(5-bromofuran-2-yl)tridecan-1-one.

Molecular Properties

Compound Name1-(5-bromofuran-2-yl)tridecan-1-one
PubChem CID12603011
Molecular FormulaC17H27BrO2
Molecular Weight343.31 g/mol
Exact Mass342.12
IUPAC Name1-(5-bromofuran-2-yl)tridecan-1-one
SMILESCCCCCCCCCCCCC(=O)c1ccc(Br)o1
InChIInChI=1S/C17H27BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)16-13-14-17(18)20-16/h13-14H,2-12H2,1H3
InChIKeyFFBPHFMYYNNMFQ-UHFFFAOYSA-N
XLogP6.54
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.31
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chlorofuran-2-yl)nonan-1-one
CID 106690921
methyl 8-(5-bromofuran-2-yl)-8-oxooctanoate
CID 58248641
1-(5-methylfuran-2-yl)undecan-1-one
CID 114968847
1-(5-ethylfuran-2-yl)heptan-1-one
CID 114752170
1-(5-bromofuran-2-yl)propan-1-one
CID 14547080
1-(5-bromofuran-2-yl)-4-methoxybutan-1-one
CID 115815449
5-hexadecanoylfuran-2-sulfonic acid
CID 155143261
5-bromo-N,N-dibutylfuran-2-carboxamide
CID 3627667
5-pentanoylfuran-2-carboxylic acid
CID 97034823
5-bromo-N-[3-(heptylamino)-3-oxopropyl]furan-2-carboxamide
CID 3670554
1-(5-bromofuran-2-yl)-2-propoxyethanone
CID 115783145

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromofuran-2-yl)tridecan-1-one?
The IUPAC name of 1-(5-bromofuran-2-yl)tridecan-1-one (CID 12603011) is 1-(5-bromofuran-2-yl)tridecan-1-one.
What is the SMILES notation for 1-(5-bromofuran-2-yl)tridecan-1-one?
The canonical SMILES for 1-(5-bromofuran-2-yl)tridecan-1-one is CCCCCCCCCCCCC(=O)c1ccc(Br)o1.
What is the InChIKey of 1-(5-bromofuran-2-yl)tridecan-1-one?
The InChIKey is FFBPHFMYYNNMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)16-13-14-17(18)20-16/h13-14H,2-12H2,1H3.
What are the key properties of 1-(5-bromofuran-2-yl)tridecan-1-one?
1-(5-bromofuran-2-yl)tridecan-1-one has a molecular weight of 343.31 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromofuran-2-yl)tridecan-1-one is sourced from PubChem (CID 12603011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).