(5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one

C9H10Br2O3 — CID 23426360

IUPAC(5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one
SMILESCCCC(O)C1=C(Br)/C(=C\Br)OC1=O
InChIInChI=1S/C9H10Br2O3/c1-2-3-5(12)7-8(11)6(4-10)14-9(7)13/h4-5,12H,2-3H2,1H3/b6-4+
InChIKeyGWLDADMCKOCKLF-GQCTYLIASA-N
MW325.98 g/mol
LogP2.59
Rot. Bonds3

About (5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one

(5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one (PubChem CID 23426360) has the molecular formula C9H10Br2O3 and a molecular weight of 325.98 g/mol. Its IUPAC name is (5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one.

Molecular Properties

Compound Name(5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one
PubChem CID23426360
Molecular FormulaC9H10Br2O3
Molecular Weight325.98 g/mol
Exact Mass323.90
IUPAC Name(5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one
SMILESCCCC(O)C1=C(Br)/C(=C\Br)OC1=O
InChIInChI=1S/C9H10Br2O3/c1-2-3-5(12)7-8(11)6(4-10)14-9(7)13/h4-5,12H,2-3H2,1H3/b6-4+
InChIKeyGWLDADMCKOCKLF-GQCTYLIASA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.98
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-((1R)-1-Hydroxybutyl)-4-bromo-5-(bromomethylene)furan-2-one
CID 6475696
[(1R)-1-[(5Z)-4-bromo-5-(bromomethylene)-2-oxo-3-furyl]butyl] acetate
CID 6475695
[(1R)-1-[4-bromo-5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] acetate
CID 21729105
Hydroxyfimbrolide
CID 9996453
Acetoxyfimbrolide
CID 10090405
4-bromo-5-(dibromomethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one
CID 21729106
(5Z)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one
CID 21729107
(5Z)-4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one
CID 44583901
(5Z)-4-bromo-5-(bromomethylidene)-3-(1-prop-2-ynoxybutyl)furan-2-one
CID 53320293
(5E)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one
CID 44583891
(5E)-4-bromo-5-(chloromethylidene)-3-[(1R)-1-hydroxybutyl]furan-2-one
CID 44583902
3-(1-Acetoxybutyl)-4-bromo-5-bromo-methylene-2(5h)-furanone
CID 11057673

Frequently Asked Questions

What is the IUPAC name of (5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one?
The IUPAC name of (5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one (CID 23426360) is (5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one.
What is the SMILES notation for (5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one?
The canonical SMILES for (5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one is CCCC(O)C1=C(Br)/C(=C\Br)OC1=O.
What is the InChIKey of (5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one?
The InChIKey is GWLDADMCKOCKLF-GQCTYLIASA-N. The full InChI is InChI=1S/C9H10Br2O3/c1-2-3-5(12)7-8(11)6(4-10)14-9(7)13/h4-5,12H,2-3H2,1H3/b6-4+.
What are the key properties of (5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one?
(5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one has a molecular weight of 325.98 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one is sourced from PubChem (CID 23426360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).