[4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

C38H54O8 — CID 57107724

About [4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 57107724) has the molecular formula C38H54O8 and a molecular weight of 638.84 g/mol. Its IUPAC name is [4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
• PubChem CID: 57107724
• Molecular Formula: C38H54O8
• Molecular Weight: 638.84 g/mol
• Exact Mass: 638.38
• IUPAC Name: [4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
• SMILES: CCC(C)(C)c1cc(C(C)(C)CC)c(OCOC(=O)C(C)(C)C)c(C=CC(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)c1OC
• InChI: InChI=1S/C38H54O8/c1-14-37(9,10)28-22-29(38(11,12)15-2)32(44-24-46-34(41)36(6,7)8)27(31(28)42-13)20-21-30(39)25-16-18-26(19-17-25)43-23-45-33(40)35(3,4)5/h16-22H,14-15,23-24H2,1-13H3
• InChIKey: KFQMIIYINTZSOA-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.84
LogP ≤ 5	8.82
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-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 57107724) is [4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is CCC(C)(C)c1cc(C(C)(C)CC)c(OCOC(=O)C(C)(C)C)c(C=CC(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)c1OC.

What is the InChIKey of [4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The InChIKey is KFQMIIYINTZSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O8/c1-14-37(9,10)28-22-29(38(11,12)15-2)32(44-24-46-34(41)36(6,7)8)27(31(28)42-13)20-21-30(39)25-16-18-26(19-17-25)43-23-45-33(40)35(3,4)5/h16-22H,14-15,23-24H2,1-13H3.

What are the key properties of [4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

[4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 638.84 g/mol, XLogP of 8.82, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 57107724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).