methyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

C18H22O6 — CID 101141979

IUPACmethyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/Cc1c(OC)cc2c(c1OC)C(=O)OC2
InChIInChI=1S/C18H22O6/c1-11(6-8-15(19)22-3)5-7-13-14(21-2)9-12-10-24-18(20)16(12)17(13)23-4/h5,9H,6-8,10H2,1-4H3/b11-5+
InChIKeyUNEOKSJHQPTLJE-VZUCSPMQSA-N
MW334.37 g/mol
LogP2.82
Rot. Bonds7

About methyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

methyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (PubChem CID 101141979) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
PubChem CID101141979
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namemethyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/Cc1c(OC)cc2c(c1OC)C(=O)OC2
InChIInChI=1S/C18H22O6/c1-11(6-8-15(19)22-3)5-7-13-14(21-2)9-12-10-24-18(20)16(12)17(13)23-4/h5,9H,6-8,10H2,1-4H3/b11-5+
InChIKeyUNEOKSJHQPTLJE-VZUCSPMQSA-N
XLogP2.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The IUPAC name of methyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (CID 101141979) is methyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.
What is the SMILES notation for methyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The canonical SMILES for methyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is COC(=O)CC/C(C)=C/Cc1c(OC)cc2c(c1OC)C(=O)OC2.
What is the InChIKey of methyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The InChIKey is UNEOKSJHQPTLJE-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H22O6/c1-11(6-8-15(19)22-3)5-7-13-14(21-2)9-12-10-24-18(20)16(12)17(13)23-4/h5,9H,6-8,10H2,1-4H3/b11-5+.
What are the key properties of methyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
methyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate has a molecular weight of 334.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-(4,6-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is sourced from PubChem (CID 101141979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).