ethane;(3E)-3-ethylidene-1-benzofuran-2-one

C12H14O2 — CID 143284519

IUPACethane;(3E)-3-ethylidene-1-benzofuran-2-one
SMILESC/C=C1/C(=O)Oc2ccccc21.CC
InChIInChI=1S/C10H8O2.C2H6/c1-2-7-8-5-3-4-6-9(8)12-10(7)11;1-2/h2-6H,1H3;1-2H3/b7-2+;
InChIKeyBKYNXFYPVWXQCF-NIBQXPITSA-N
MW190.24 g/mol
LogP3.04
Rot. Bonds

About ethane;(3E)-3-ethylidene-1-benzofuran-2-one

ethane;(3E)-3-ethylidene-1-benzofuran-2-one (PubChem CID 143284519) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is ethane;(3E)-3-ethylidene-1-benzofuran-2-one.

Molecular Properties

Compound Nameethane;(3E)-3-ethylidene-1-benzofuran-2-one
PubChem CID143284519
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Nameethane;(3E)-3-ethylidene-1-benzofuran-2-one
SMILESC/C=C1/C(=O)Oc2ccccc21.CC
InChIInChI=1S/C10H8O2.C2H6/c1-2-7-8-5-3-4-6-9(8)12-10(7)11;1-2/h2-6H,1H3;1-2H3/b7-2+;
InChIKeyBKYNXFYPVWXQCF-NIBQXPITSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-3-ethylidene-1-benzofuran-2-one?
The IUPAC name of ethane;(3E)-3-ethylidene-1-benzofuran-2-one (CID 143284519) is ethane;(3E)-3-ethylidene-1-benzofuran-2-one.
What is the SMILES notation for ethane;(3E)-3-ethylidene-1-benzofuran-2-one?
The canonical SMILES for ethane;(3E)-3-ethylidene-1-benzofuran-2-one is C/C=C1/C(=O)Oc2ccccc21.CC.
What is the InChIKey of ethane;(3E)-3-ethylidene-1-benzofuran-2-one?
The InChIKey is BKYNXFYPVWXQCF-NIBQXPITSA-N. The full InChI is InChI=1S/C10H8O2.C2H6/c1-2-7-8-5-3-4-6-9(8)12-10(7)11;1-2/h2-6H,1H3;1-2H3/b7-2+;.
What are the key properties of ethane;(3E)-3-ethylidene-1-benzofuran-2-one?
ethane;(3E)-3-ethylidene-1-benzofuran-2-one has a molecular weight of 190.24 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-ethylidene-1-benzofuran-2-one is sourced from PubChem (CID 143284519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).