2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate

C15H12O7 — CID 88651582

IUPAC2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC1=CC=C2C(=O)OC(=O)C2C1=C=O
InChIInChI=1S/C15H12O7/c1-8(2)13(17)21-6-5-20-11-4-3-9-12(10(11)7-16)15(19)22-14(9)18/h3-4,12H,1,5-6H2,2H3
InChIKeyIWCVUJJHOIHDLM-UHFFFAOYSA-N
MW304.25 g/mol
LogP0.40
Rot. Bonds5

About 2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate

2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate (PubChem CID 88651582) has the molecular formula C15H12O7 and a molecular weight of 304.25 g/mol. Its IUPAC name is 2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate
PubChem CID88651582
Molecular FormulaC15H12O7
Molecular Weight304.25 g/mol
Exact Mass304.06
IUPAC Name2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC1=CC=C2C(=O)OC(=O)C2C1=C=O
InChIInChI=1S/C15H12O7/c1-8(2)13(17)21-6-5-20-11-4-3-9-12(10(11)7-16)15(19)22-14(9)18/h3-4,12H,1,5-6H2,2H3
InChIKeyIWCVUJJHOIHDLM-UHFFFAOYSA-N
XLogP0.40
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'ketene', '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-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate (CID 88651582) is 2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC1=CC=C2C(=O)OC(=O)C2C1=C=O.
What is the InChIKey of 2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate?
The InChIKey is IWCVUJJHOIHDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O7/c1-8(2)13(17)21-6-5-20-11-4-3-9-12(10(11)7-16)15(19)22-14(9)18/h3-4,12H,1,5-6H2,2H3.
What are the key properties of 2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate?
2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate has a molecular weight of 304.25 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dioxo-4-(oxomethylidene)-3aH-2-benzofuran-5-yl]oxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88651582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).