ethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate

C27H40O5 — CID 22918661

IUPACethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/CCC1(C)Cc2c(cc(C(C)(C)C)c(OC(C)=O)c2C(C)(C)C)O1
InChIInChI=1S/C27H40O5/c1-11-30-24(29)17(2)13-12-14-27(10)16-19-21(32-27)15-20(25(4,5)6)23(31-18(3)28)22(19)26(7,8)9/h13,15H,11-12,14,16H2,1-10H3/b17-13+
InChIKeyDCUNCZYCNWEUTO-GHRIWEEISA-N
MW444.61 g/mol
LogP6.19
Rot. Bonds6

About ethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate

ethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate (PubChem CID 22918661) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is ethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate
PubChem CID22918661
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Nameethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate
SMILESCCOC(=O)/C(C)=C/CCC1(C)Cc2c(cc(C(C)(C)C)c(OC(C)=O)c2C(C)(C)C)O1
InChIInChI=1S/C27H40O5/c1-11-30-24(29)17(2)13-12-14-27(10)16-19-21(32-27)15-20(25(4,5)6)23(31-18(3)28)22(19)26(7,8)9/h13,15H,11-12,14,16H2,1-10H3/b17-13+
InChIKeyDCUNCZYCNWEUTO-GHRIWEEISA-N
XLogP6.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate?
The IUPAC name of ethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate (CID 22918661) is ethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate.
What is the SMILES notation for ethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate?
The canonical SMILES for ethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate is CCOC(=O)/C(C)=C/CCC1(C)Cc2c(cc(C(C)(C)C)c(OC(C)=O)c2C(C)(C)C)O1.
What is the InChIKey of ethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate?
The InChIKey is DCUNCZYCNWEUTO-GHRIWEEISA-N. The full InChI is InChI=1S/C27H40O5/c1-11-30-24(29)17(2)13-12-14-27(10)16-19-21(32-27)15-20(25(4,5)6)23(31-18(3)28)22(19)26(7,8)9/h13,15H,11-12,14,16H2,1-10H3/b17-13+.
What are the key properties of ethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate?
ethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate has a molecular weight of 444.61 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(5-acetyloxy-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-2-yl)-2-methylpent-2-enoate is sourced from PubChem (CID 22918661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).