(2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate

C14H18O6 — CID 121308450

IUPAC(2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC1=C(C)C(C)OC1=O
InChIInChI=1S/C14H18O6/c1-8(2)13(16)18-7-5-6-11(15)20-12-9(3)10(4)19-14(12)17/h10H,1,5-7H2,2-4H3
InChIKeyZHNGRVUCRLSCLO-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.65
Rot. Bonds6

About (2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate

(2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 121308450) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is (2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name(2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID121308450
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name(2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OC1=C(C)C(C)OC1=O
InChIInChI=1S/C14H18O6/c1-8(2)13(16)18-7-5-6-11(15)20-12-9(3)10(4)19-14(12)17/h10H,1,5-7H2,2-4H3
InChIKeyZHNGRVUCRLSCLO-UHFFFAOYSA-N
XLogP1.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of (2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate (CID 121308450) is (2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for (2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for (2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)OC1=C(C)C(C)OC1=O.
What is the InChIKey of (2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is ZHNGRVUCRLSCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-8(2)13(16)18-7-5-6-11(15)20-12-9(3)10(4)19-14(12)17/h10H,1,5-7H2,2-4H3.
What are the key properties of (2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate?
(2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 282.29 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-5-oxo-2H-furan-4-yl) 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 121308450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).