4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one

C17H26Br2O2 — CID 85336606

IUPAC4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one
SMILESCCCCCCCCCCCCC1=C(Br)C(=CBr)OC1=O
InChIInChI=1S/C17H26Br2O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-16(19)15(13-18)21-17(14)20/h13H,2-12H2,1H3
InChIKeyNNNYZZORXYLITQ-UHFFFAOYSA-N
MW422.20 g/mol
LogP6.74
Rot. Bonds11

About 4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one

4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one (PubChem CID 85336606) has the molecular formula C17H26Br2O2 and a molecular weight of 422.20 g/mol. Its IUPAC name is 4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one.

Molecular Properties

Compound Name4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one
PubChem CID85336606
Molecular FormulaC17H26Br2O2
Molecular Weight422.20 g/mol
Exact Mass420.03
IUPAC Name4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one
SMILESCCCCCCCCCCCCC1=C(Br)C(=CBr)OC1=O
InChIInChI=1S/C17H26Br2O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-16(19)15(13-18)21-17(14)20/h13H,2-12H2,1H3
InChIKeyNNNYZZORXYLITQ-UHFFFAOYSA-N
XLogP6.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.20
LogP ≤ 56.74
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
4-Bromo-5-(Bromomethylene)-3-Butyl-2(5H)-Furanone
CID 9839657
3-(1-Bromobutyl)-5-(dibromomethylidene)furan-2-one
CID 9865120
(5Z)-4-Bromo-3-(1-bromohexyl)-5-(bromomethylene)-2(5H)-furanone
CID 9854059
(5Z)-4-bromo-5-(bromomethylidene)-3-hexylfuran-2-one
CID 16127328
(5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one
CID 21024128
Fimbrolide
CID 9796693
4-Bromo-3-hexyl-5-methylidenefuran-2-one
CID 46912756
(5Z)-5-(bromomethylidene)-3-hexylfuran-2-one
CID 52941579
(5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one
CID 52950214
(5Z)-4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one
CID 10180544
3-hexyl-5-dibromomethylene-2(5H)-furanone
CID 21636733

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one?
The IUPAC name of 4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one (CID 85336606) is 4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one.
What is the SMILES notation for 4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one?
The canonical SMILES for 4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one is CCCCCCCCCCCCC1=C(Br)C(=CBr)OC1=O.
What is the InChIKey of 4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one?
The InChIKey is NNNYZZORXYLITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Br2O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-16(19)15(13-18)21-17(14)20/h13H,2-12H2,1H3.
What are the key properties of 4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one?
4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one has a molecular weight of 422.20 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(bromomethylidene)-3-dodecylfuran-2-one is sourced from PubChem (CID 85336606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).