(5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one

C13H18Br2O2 — CID 52950214

IUPAC(5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one
SMILESCCCCCCCCC1=C(Br)/C(=C/Br)OC1=O
InChIInChI=1S/C13H18Br2O2/c1-2-3-4-5-6-7-8-10-12(15)11(9-14)17-13(10)16/h9H,2-8H2,1H3/b11-9-
InChIKeyDPFWUVUDKMGIOZ-LUAWRHEFSA-N
MW366.09 g/mol
LogP5.18
Rot. Bonds7

About (5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one

(5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one (PubChem CID 52950214) has the molecular formula C13H18Br2O2 and a molecular weight of 366.09 g/mol. Its IUPAC name is (5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one.

Molecular Properties

Compound Name(5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one
PubChem CID52950214
Molecular FormulaC13H18Br2O2
Molecular Weight366.09 g/mol
Exact Mass363.97
IUPAC Name(5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one
SMILESCCCCCCCCC1=C(Br)/C(=C/Br)OC1=O
InChIInChI=1S/C13H18Br2O2/c1-2-3-4-5-6-7-8-10-12(15)11(9-14)17-13(10)16/h9H,2-8H2,1H3/b11-9-
InChIKeyDPFWUVUDKMGIOZ-LUAWRHEFSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.09
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one?
The IUPAC name of (5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one (CID 52950214) is (5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one.
What is the SMILES notation for (5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one?
The canonical SMILES for (5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one is CCCCCCCCC1=C(Br)/C(=C/Br)OC1=O.
What is the InChIKey of (5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one?
The InChIKey is DPFWUVUDKMGIOZ-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H18Br2O2/c1-2-3-4-5-6-7-8-10-12(15)11(9-14)17-13(10)16/h9H,2-8H2,1H3/b11-9-.
What are the key properties of (5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one?
(5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one has a molecular weight of 366.09 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-bromo-5-(bromomethylidene)-3-octylfuran-2-one is sourced from PubChem (CID 52950214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).