3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one

C12H15Br3O2 — CID 10203010

IUPAC3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one
SMILESCCCCCCCC1=C(Br)C(=O)OC1=C(Br)Br
InChIInChI=1S/C12H15Br3O2/c1-2-3-4-5-6-7-8-9(13)12(16)17-10(8)11(14)15/h2-7H2,1H3
InChIKeyOEOHNUAFEPFLRU-UHFFFAOYSA-N
MW430.96 g/mol
LogP5.51
Rot. Bonds6

About 3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one

3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one (PubChem CID 10203010) has the molecular formula C12H15Br3O2 and a molecular weight of 430.96 g/mol. Its IUPAC name is 3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one.

Molecular Properties

Compound Name3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one
PubChem CID10203010
Molecular FormulaC12H15Br3O2
Molecular Weight430.96 g/mol
Exact Mass427.86
IUPAC Name3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one
SMILESCCCCCCCC1=C(Br)C(=O)OC1=C(Br)Br
InChIInChI=1S/C12H15Br3O2/c1-2-3-4-5-6-7-8-9(13)12(16)17-10(8)11(14)15/h2-7H2,1H3
InChIKeyOEOHNUAFEPFLRU-UHFFFAOYSA-N
XLogP5.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.51
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

2(5H)-Furanone, 4-bromo-3-butyl-5-(dibromomethylene)-
CID 362385
(5Z)-4-Bromo-3-(1-bromohexyl)-5-(bromomethylene)-2(5H)-furanone
CID 9854059
(5Z)-4-bromo-5-(bromomethylidene)-3-hexylfuran-2-one
CID 16127328
4-Bromo-3-hexyl-5-methylidenefuran-2-one
CID 46912756
(5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one
CID 52950214
(5Z)-4-bromo-5-(bromomethylidene)-3-decylfuran-2-one
CID 52946441
4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]heptyl]-2H-furan-5-one
CID 11174981
4-bromo-3-octyl-2H-furan-5-one
CID 15530805
4-bromo-3-[6-[(2-methylpropan-2-yl)oxy]hexyl]-2H-furan-5-one
CID 15530806
(5Z)-5-(bromomethylidene)-4-hexylfuran-2-one
CID 9834948
(5Z)-4-bromo-5-(bromomethylidene)-3-heptylfuran-2-one
CID 9903118
(5Z)-3-bromo-5-(bromomethylidene)-4-propylfuran-2-one
CID 9922199

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one?
The IUPAC name of 3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one (CID 10203010) is 3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one.
What is the SMILES notation for 3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one?
The canonical SMILES for 3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one is CCCCCCCC1=C(Br)C(=O)OC1=C(Br)Br.
What is the InChIKey of 3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one?
The InChIKey is OEOHNUAFEPFLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br3O2/c1-2-3-4-5-6-7-8-9(13)12(16)17-10(8)11(14)15/h2-7H2,1H3.
What are the key properties of 3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one?
3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one has a molecular weight of 430.96 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(dibromomethylidene)-4-heptylfuran-2-one is sourced from PubChem (CID 10203010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).