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

C9H10Cl2O2 — CID 101253439

IUPAC3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one
SMILESCC(C)=CCC1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C9H10Cl2O2/c1-5(2)3-4-6-7(10)8(11)9(12)13-6/h3,6H,4H2,1-2H3
InChIKeyUWVUZKLOUNZTFJ-UHFFFAOYSA-N
MW221.08 g/mol
LogP2.96
Rot. Bonds2

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

3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one (PubChem CID 101253439) has the molecular formula C9H10Cl2O2 and a molecular weight of 221.08 g/mol. Its IUPAC name is 3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one.

Molecular Properties

Compound Name3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one
PubChem CID101253439
Molecular FormulaC9H10Cl2O2
Molecular Weight221.08 g/mol
Exact Mass220.01
IUPAC Name3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one
SMILESCC(C)=CCC1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C9H10Cl2O2/c1-5(2)3-4-6-7(10)8(11)9(12)13-6/h3,6H,4H2,1-2H3
InChIKeyUWVUZKLOUNZTFJ-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 52.96
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

2(5H)-Furanone, 3,4-dichloro-5-(2-propenyl)-
CID 10104059
2(5H)-Furanone, 3,4-dichloro-5-(2-methyl-2-propenyl)-
CID 11321712
1,1,1-Trichloro-2-acetoxy-4-methyl-3-pentene
CID 12742784
5-Methyl-2-(trichloromethyl)-2,3-dihydropyran-6-one
CID 24879848
ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate
CID 102288780
2-but-3-en-2-yl-3,4-dichloro-2H-furan-5-one
CID 10242101
Methyl 6-chloro-2-methyl-5-prop-2-enoyloxyhex-2-enoate
CID 175008491
4-chloro-3-[(E)-pent-1-enyl]-2H-furan-5-one
CID 102232899

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one?
The IUPAC name of 3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one (CID 101253439) is 3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one.
What is the SMILES notation for 3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one?
The canonical SMILES for 3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one is CC(C)=CCC1OC(=O)C(Cl)=C1Cl.
What is the InChIKey of 3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one?
The InChIKey is UWVUZKLOUNZTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O2/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-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one?
3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one has a molecular weight of 221.08 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one is sourced from PubChem (CID 101253439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).