tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

C22H30O5 — CID 71287248

IUPACtert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(C)c1C/C=C(\C)CCC(=O)OC(C)(C)C)C(=O)OC2
InChIInChI=1S/C22H30O5/c1-13(9-11-18(23)27-22(4,5)6)8-10-16-14(2)19-17(12-26-21(19)24)15(3)20(16)25-7/h8H,9-12H2,1-7H3/b13-8+
InChIKeyJXWFTVJDJSDFJZ-MDWZMJQESA-N
MW374.48 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (PubChem CID 71287248) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
PubChem CID71287248
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Nametert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(C)c1C/C=C(\C)CCC(=O)OC(C)(C)C)C(=O)OC2
InChIInChI=1S/C22H30O5/c1-13(9-11-18(23)27-22(4,5)6)8-10-16-14(2)19-17(12-26-21(19)24)15(3)20(16)25-7/h8H,9-12H2,1-7H3/b13-8+
InChIKeyJXWFTVJDJSDFJZ-MDWZMJQESA-N
XLogP4.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 77493151
tert-butyl 6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54094771
tert-butyl 6-[4-(diphenylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54076827
phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
chloro (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 142963071
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54555300
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923
ethyl 6-[4-(carbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54425524
propan-2-yl (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67046774

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The IUPAC name of tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (CID 71287248) is tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.
What is the SMILES notation for tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The canonical SMILES for tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is COc1c(C)c2c(c(C)c1C/C=C(\C)CCC(=O)OC(C)(C)C)C(=O)OC2.
What is the InChIKey of tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The InChIKey is JXWFTVJDJSDFJZ-MDWZMJQESA-N. The full InChI is InChI=1S/C22H30O5/c1-13(9-11-18(23)27-22(4,5)6)8-10-16-14(2)19-17(12-26-21(19)24)15(3)20(16)25-7/h8H,9-12H2,1-7H3/b13-8+.
What are the key properties of tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate has a molecular weight of 374.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is sourced from PubChem (CID 71287248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).