3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one

C9H10Br2O2 — CID 21037688

IUPAC3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one
SMILESCC(C)=CCC1OC(=O)C(Br)=C1Br
InChIInChI=1S/C9H10Br2O2/c1-5(2)3-4-6-7(10)8(11)9(12)13-6/h3,6H,4H2,1-2H3
InChIKeyIOAUKMJYLOSQRO-UHFFFAOYSA-N
MW309.99 g/mol
LogP3.27
Rot. Bonds2

About 3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one

3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one (PubChem CID 21037688) has the molecular formula C9H10Br2O2 and a molecular weight of 309.99 g/mol. Its IUPAC name is 3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one.

Molecular Properties

Compound Name3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one
PubChem CID21037688
Molecular FormulaC9H10Br2O2
Molecular Weight309.99 g/mol
Exact Mass307.90
IUPAC Name3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one
SMILESCC(C)=CCC1OC(=O)C(Br)=C1Br
InChIInChI=1S/C9H10Br2O2/c1-5(2)3-4-6-7(10)8(11)9(12)13-6/h3,6H,4H2,1-2H3
InChIKeyIOAUKMJYLOSQRO-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.99
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibromo-2-(2-methylprop-2-enyl)-2H-furan-5-one
CID 9994689
3,4-dibromo-2-prop-2-enyl-2H-furan-5-one
CID 10423864
4-methyl-5-(3-methyl-2-butenyl)-2(5H)-furanone
CID 11041076
3-bromo-2-propan-2-yl-2H-furan-5-one
CID 14785092
(2S)-2-[(1R)-1-bromoethyl]-4-methyl-2H-furan-5-one
CID 130763673
3-bromo-2-[(Z)-2-bromoprop-1-enyl]-4-propyl-2H-furan-5-one
CID 56836366
3-bromo-2-[(Z)-2-bromoprop-1-enyl]-4-ethyl-2H-furan-5-one
CID 56836367
3-bromo-2-[(Z)-2-bromoprop-1-enyl]-4-methyl-2H-furan-5-one
CID 56836437
3-bromo-2-[(Z)-2-bromoprop-1-enyl]-2H-furan-5-one
CID 56836438
3-bromo-2-(1-bromoethyl)-4-methyl-2H-furan-5-one
CID 59324213
3-bromo-2-(ethoxymethyl)-2H-furan-5-one
CID 70640632
3-bromo-2-(2-bromoprop-1-enyl)-4-propyl-2H-furan-5-one
CID 76417017

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one?
The IUPAC name of 3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one (CID 21037688) is 3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one.
What is the SMILES notation for 3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one?
The canonical SMILES for 3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one is CC(C)=CCC1OC(=O)C(Br)=C1Br.
What is the InChIKey of 3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one?
The InChIKey is IOAUKMJYLOSQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O2/c1-5(2)3-4-6-7(10)8(11)9(12)13-6/h3,6H,4H2,1-2H3.
What are the key properties of 3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one?
3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one has a molecular weight of 309.99 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-(3-methylbut-2-enyl)-2H-furan-5-one is sourced from PubChem (CID 21037688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).