[4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

C30H40O6 — CID 18178844

About [4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 18178844) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is [4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
• PubChem CID: 18178844
• Molecular Formula: C30H40O6
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.28
• IUPAC Name: [4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
• SMILES: CCCOc1cc(OCCC)c(CCC)cc1/C=C/C(=O)c1ccc(OCOC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C30H40O6/c1-7-10-23-19-24(28(34-18-9-3)20-27(23)33-17-8-2)13-16-26(31)22-11-14-25(15-12-22)35-21-36-29(32)30(4,5)6/h11-16,19-20H,7-10,17-18,21H2,1-6H3/b16-13+
• InChIKey: FXZLOFBBDRZBLO-DTQAZKPQSA-N
• XLogP: 7.04
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 18178844) is [4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is CCCOc1cc(OCCC)c(CCC)cc1/C=C/C(=O)c1ccc(OCOC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The InChIKey is FXZLOFBBDRZBLO-DTQAZKPQSA-N. The full InChI is InChI=1S/C30H40O6/c1-7-10-23-19-24(28(34-18-9-3)20-27(23)33-17-8-2)13-16-26(31)22-11-14-25(15-12-22)35-21-36-29(32)30(4,5)6/h11-16,19-20H,7-10,17-18,21H2,1-6H3/b16-13+.

What are the key properties of [4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

[4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 496.64 g/mol, XLogP of 7.04, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-(2,4-dipropoxy-5-propylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 18178844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).