but-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane

C20H28O2 — CID 143278104

IUPACbut-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane
SMILESC=C1C(=O)C2=C(OC(C)C2)C(=C/C)/C1=C\C.CC.CC#CC
InChIInChI=1S/C14H16O2.C4H6.C2H6/c1-5-10-9(4)13(15)12-7-8(3)16-14(12)11(10)6-2;1-3-4-2;1-2/h5-6,8H,4,7H2,1-3H3;1-2H3;1-2H3/b10-5-,11-6+;;
InChIKeyDJUFRUMGXQSYDS-CAYRKVOFSA-N
MW300.44 g/mol
LogP5.14
Rot. Bonds

About but-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane

but-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane (PubChem CID 143278104) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is but-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane.

Molecular Properties

Compound Namebut-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane
PubChem CID143278104
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Namebut-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane
SMILESC=C1C(=O)C2=C(OC(C)C2)C(=C/C)/C1=C\C.CC.CC#CC
InChIInChI=1S/C14H16O2.C4H6.C2H6/c1-5-10-9(4)13(15)12-7-8(3)16-14(12)11(10)6-2;1-3-4-2;1-2/h5-6,8H,4,7H2,1-3H3;1-2H3;1-2H3/b10-5-,11-6+;;
InChIKeyDJUFRUMGXQSYDS-CAYRKVOFSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane?
The IUPAC name of but-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane (CID 143278104) is but-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane.
What is the SMILES notation for but-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane?
The canonical SMILES for but-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane is C=C1C(=O)C2=C(OC(C)C2)C(=C/C)/C1=C\C.CC.CC#CC.
What is the InChIKey of but-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane?
The InChIKey is DJUFRUMGXQSYDS-CAYRKVOFSA-N. The full InChI is InChI=1S/C14H16O2.C4H6.C2H6/c1-5-10-9(4)13(15)12-7-8(3)16-14(12)11(10)6-2;1-3-4-2;1-2/h5-6,8H,4,7H2,1-3H3;1-2H3;1-2H3/b10-5-,11-6+;;.
What are the key properties of but-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane?
but-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane has a molecular weight of 300.44 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;(6E,7E)-6,7-di(ethylidene)-2-methyl-5-methylidene-2,3-dihydro-1-benzofuran-4-one;ethane is sourced from PubChem (CID 143278104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).