[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

C35H48O8 — CID 18179084

About [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 18179084) has the molecular formula C35H48O8 and a molecular weight of 596.76 g/mol. Its IUPAC name is [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
• PubChem CID: 18179084
• Molecular Formula: C35H48O8
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.33
• IUPAC Name: [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
• SMILES: CCCOc1cc(OCOC(=O)C(C)(C)C)c(C(C)(C)CC)cc1/C=C/C(=O)c1ccc(OCOC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C35H48O8/c1-11-19-39-29-21-30(41-23-43-32(38)34(6,7)8)27(35(9,10)12-2)20-25(29)15-18-28(36)24-13-16-26(17-14-24)40-22-42-31(37)33(3,4)5/h13-18,20-21H,11-12,19,22-23H2,1-10H3/b18-15+
• InChIKey: PITKAKWAYXDTCZ-OBGWFSINSA-N
• XLogP: 7.91
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 18179084) is [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is CCCOc1cc(OCOC(=O)C(C)(C)C)c(C(C)(C)CC)cc1/C=C/C(=O)c1ccc(OCOC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The InChIKey is PITKAKWAYXDTCZ-OBGWFSINSA-N. The full InChI is InChI=1S/C35H48O8/c1-11-19-39-29-21-30(41-23-43-32(38)34(6,7)8)27(35(9,10)12-2)20-25(29)15-18-28(36)24-13-16-26(17-14-24)40-22-42-31(37)33(3,4)5/h13-18,20-21H,11-12,19,22-23H2,1-10H3/b18-15+.

What are the key properties of [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 596.76 g/mol, XLogP of 7.91, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-(2-methylbutan-2-yl)-2-propoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 18179084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).