methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate

C16H20O4 — CID 538432

IUPACmethyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate
SMILESC=CC1(C)CC2OC(=O)C(C)=C2CC1C(=C)C(=O)OC
InChIInChI=1S/C16H20O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,12-13H,1,3,7-8H2,2,4-5H3
InChIKeyODNZGWQSPYLHGS-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.56
Rot. Bonds3

About methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate

methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate (PubChem CID 538432) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate
PubChem CID538432
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate
SMILESC=CC1(C)CC2OC(=O)C(C)=C2CC1C(=C)C(=O)OC
InChIInChI=1S/C16H20O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,12-13H,1,3,7-8H2,2,4-5H3
InChIKeyODNZGWQSPYLHGS-UHFFFAOYSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate?
The IUPAC name of methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate (CID 538432) is methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate?
The canonical SMILES for methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate is C=CC1(C)CC2OC(=O)C(C)=C2CC1C(=C)C(=O)OC.
What is the InChIKey of methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate?
The InChIKey is ODNZGWQSPYLHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,12-13H,1,3,7-8H2,2,4-5H3.
What are the key properties of methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate?
methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5,7,7a-tetrahydro-1-benzofuran-5-yl)prop-2-enoate is sourced from PubChem (CID 538432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).