(3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one

C15H20O2 — CID 134954291

IUPAC(3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one
SMILESC=C1CCC2OC(=O)/C(=C\C)C2=C1C(C)(C)C
InChIInChI=1S/C15H20O2/c1-6-10-12-11(17-14(10)16)8-7-9(2)13(12)15(3,4)5/h6,11H,2,7-8H2,1,3-5H3/b10-6-
InChIKeyGQOFDTWVNVGVGH-POHAHGRESA-N
MW232.32 g/mol
LogP3.55
Rot. Bonds

About (3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one

(3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one (PubChem CID 134954291) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one
PubChem CID134954291
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one
SMILESC=C1CCC2OC(=O)/C(=C\C)C2=C1C(C)(C)C
InChIInChI=1S/C15H20O2/c1-6-10-12-11(17-14(10)16)8-7-9(2)13(12)15(3,4)5/h6,11H,2,7-8H2,1,3-5H3/b10-6-
InChIKeyGQOFDTWVNVGVGH-POHAHGRESA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one?
The IUPAC name of (3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one (CID 134954291) is (3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one.
What is the SMILES notation for (3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one?
The canonical SMILES for (3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one is C=C1CCC2OC(=O)/C(=C\C)C2=C1C(C)(C)C.
What is the InChIKey of (3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one?
The InChIKey is GQOFDTWVNVGVGH-POHAHGRESA-N. The full InChI is InChI=1S/C15H20O2/c1-6-10-12-11(17-14(10)16)8-7-9(2)13(12)15(3,4)5/h6,11H,2,7-8H2,1,3-5H3/b10-6-.
What are the key properties of (3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one?
(3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-tert-butyl-3-ethylidene-5-methylidene-7,7a-dihydro-6H-1-benzofuran-2-one is sourced from PubChem (CID 134954291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).