dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate

C13H16Cl2O6 — CID 11348353

IUPACdipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)C1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C13H16Cl2O6/c1-5(2)19-11(16)7(12(17)20-6(3)4)10-8(14)9(15)13(18)21-10/h5-7,10H,1-4H3
InChIKeyIMMCQUKQAUQXDG-UHFFFAOYSA-N
MW339.17 g/mol
LogP2.12
Rot. Bonds5

About dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate

dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate (PubChem CID 11348353) has the molecular formula C13H16Cl2O6 and a molecular weight of 339.17 g/mol. Its IUPAC name is dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
PubChem CID11348353
Molecular FormulaC13H16Cl2O6
Molecular Weight339.17 g/mol
Exact Mass338.03
IUPAC Namedipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)C1OC(=O)C(Cl)=C1Cl
InChIInChI=1S/C13H16Cl2O6/c1-5(2)19-11(16)7(12(17)20-6(3)4)10-8(14)9(15)13(18)21-10/h5-7,10H,1-4H3
InChIKeyIMMCQUKQAUQXDG-UHFFFAOYSA-N
XLogP2.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,5-Dichloro-2-methyl-muconolactone
CID 9543300
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-ethylpropanedioate
CID 11186814
diethyl 2-chloro-2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
CID 11198768
2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoic acid
CID 11229853
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate
CID 11370337
Bis(2-methylpropyl) 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-dicarboxylate
CID 139708572
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate
CID 11324806
methyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanoate
CID 11436692
methyl 2-[(2S)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate
CID 11506969
methyl 2-[(2R)-3,4-dichloro-5-oxo-2H-furan-2-yl]propanoate
CID 11528828
methyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanoate
CID 11601145

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate?
The IUPAC name of dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate (CID 11348353) is dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)C1OC(=O)C(Cl)=C1Cl.
What is the InChIKey of dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate?
The InChIKey is IMMCQUKQAUQXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O6/c1-5(2)19-11(16)7(12(17)20-6(3)4)10-8(14)9(15)13(18)21-10/h5-7,10H,1-4H3.
What are the key properties of dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate?
dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate has a molecular weight of 339.17 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)propanedioate is sourced from PubChem (CID 11348353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).