(5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one

C9H9Br3O2 — CID 21024128

IUPAC(5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one
SMILESCCCC(Br)C1=C(Br)/C(=C/Br)OC1=O
InChIInChI=1S/C9H9Br3O2/c1-2-3-5(11)7-8(12)6(4-10)14-9(7)13/h4-5H,2-3H2,1H3/b6-4-
InChIKeyZFDZFWBLOUWEDW-XQRVVYSFSA-N
MW388.88 g/mol
LogP3.99
Rot. Bonds3

About (5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one

(5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one (PubChem CID 21024128) has the molecular formula C9H9Br3O2 and a molecular weight of 388.88 g/mol. Its IUPAC name is (5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one.

Molecular Properties

Compound Name(5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one
PubChem CID21024128
Molecular FormulaC9H9Br3O2
Molecular Weight388.88 g/mol
Exact Mass385.82
IUPAC Name(5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one
SMILESCCCC(Br)C1=C(Br)/C(=C/Br)OC1=O
InChIInChI=1S/C9H9Br3O2/c1-2-3-5(11)7-8(12)6(4-10)14-9(7)13/h4-5H,2-3H2,1H3/b6-4-
InChIKeyZFDZFWBLOUWEDW-XQRVVYSFSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one?
The IUPAC name of (5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one (CID 21024128) is (5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one.
What is the SMILES notation for (5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one?
The canonical SMILES for (5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one is CCCC(Br)C1=C(Br)/C(=C/Br)OC1=O.
What is the InChIKey of (5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one?
The InChIKey is ZFDZFWBLOUWEDW-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H9Br3O2/c1-2-3-5(11)7-8(12)6(4-10)14-9(7)13/h4-5H,2-3H2,1H3/b6-4-.
What are the key properties of (5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one?
(5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one has a molecular weight of 388.88 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-bromo-3-(1-bromobutyl)-5-(bromomethylidene)furan-2-one is sourced from PubChem (CID 21024128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).