[4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate

C32H40O7 — CID 54317100

About [4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate

[4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 54317100) has the molecular formula C32H40O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is [4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 54317100
• Molecular Formula: C32H40O7
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.28
• IUPAC Name: [4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• SMILES: C=CCc1cc(C=C(OC)C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OCCC)cc1OC(=O)C(C)(C)C
• InChI: InChI=1S/C32H40O7/c1-10-12-22-18-23(25(37-17-11-2)20-26(22)39-30(35)32(6,7)8)19-27(36-9)28(33)21-13-15-24(16-14-21)38-29(34)31(3,4)5/h10,13-16,18-20H,1,11-12,17H2,2-9H3
• InChIKey: SOZMQMYTFLWWJS-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 54317100) is [4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate is C=CCc1cc(C=C(OC)C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OCCC)cc1OC(=O)C(C)(C)C.

What is the InChIKey of [4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is SOZMQMYTFLWWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O7/c1-10-12-22-18-23(25(37-17-11-2)20-26(22)39-30(35)32(6,7)8)19-27(36-9)28(33)21-13-15-24(16-14-21)38-29(34)31(3,4)5/h10,13-16,18-20H,1,11-12,17H2,2-9H3.

What are the key properties of [4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

[4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 536.67 g/mol, XLogP of 6.98, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 54317100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).