7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one

C15H18O4 — CID 3544445

IUPAC7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one
SMILESCOc1c(C)c(OCC=C(C)C)cc2c1C(=O)OC2
InChIInChI=1S/C15H18O4/c1-9(2)5-6-18-12-7-11-8-19-15(16)13(11)14(17-4)10(12)3/h5,7H,6,8H2,1-4H3
InChIKeyZGSTXQWKCBWDFF-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.02
Rot. Bonds4

About 7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one

7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one (PubChem CID 3544445) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one
PubChem CID3544445
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one
SMILESCOc1c(C)c(OCC=C(C)C)cc2c1C(=O)OC2
InChIInChI=1S/C15H18O4/c1-9(2)5-6-18-12-7-11-8-19-15(16)13(11)14(17-4)10(12)3/h5,7H,6,8H2,1-4H3
InChIKeyZGSTXQWKCBWDFF-UHFFFAOYSA-N
XLogP3.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one?
The IUPAC name of 7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one (CID 3544445) is 7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one?
The canonical SMILES for 7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one is COc1c(C)c(OCC=C(C)C)cc2c1C(=O)OC2.
What is the InChIKey of 7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one?
The InChIKey is ZGSTXQWKCBWDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-9(2)5-6-18-12-7-11-8-19-15(16)13(11)14(17-4)10(12)3/h5,7H,6,8H2,1-4H3.
What are the key properties of 7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one?
7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one has a molecular weight of 262.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-methyl-5-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one is sourced from PubChem (CID 3544445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).