(3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate

C14H20O4 — CID 118504397

IUPAC(3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCCCC1OC(=O)C2(C)C
InChIInChI=1S/C14H20O4/c1-9(2)11(15)18-14-8-6-5-7-10(14)17-12(16)13(14,3)4/h10H,1,5-8H2,2-4H3
InChIKeyXKNLDZAOHXQLGX-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.37
Rot. Bonds2

About (3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate

(3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate (PubChem CID 118504397) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate
PubChem CID118504397
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCCCC1OC(=O)C2(C)C
InChIInChI=1S/C14H20O4/c1-9(2)11(15)18-14-8-6-5-7-10(14)17-12(16)13(14,3)4/h10H,1,5-8H2,2-4H3
InChIKeyXKNLDZAOHXQLGX-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate?
The IUPAC name of (3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate (CID 118504397) is (3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12CCCCC1OC(=O)C2(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate?
The InChIKey is XKNLDZAOHXQLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)11(15)18-14-8-6-5-7-10(14)17-12(16)13(14,3)4/h10H,1,5-8H2,2-4H3.
What are the key properties of (3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate?
(3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 118504397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).