[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

C34H44O7 — CID 173244553

About [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 173244553) has the molecular formula C34H44O7 and a molecular weight of 564.72 g/mol. Its IUPAC name is [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 173244553
• Molecular Formula: C34H44O7
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.31
• IUPAC Name: [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• SMILES: C=CC(C)(C)c1cc(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OC(C)C)c(OC)c1OC(=O)C(C)(C)C
• InChI: InChI=1S/C34H44O7/c1-13-34(10,11)25-20-23(27(39-21(2)3)29(38-12)28(25)41-31(37)33(7,8)9)16-19-26(35)22-14-17-24(18-15-22)40-30(36)32(4,5)6/h13-21H,1H2,2-12H3
• InChIKey: SVHZXGHRPOSPAZ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 173244553) is [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is C=CC(C)(C)c1cc(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OC(C)C)c(OC)c1OC(=O)C(C)(C)C.

What is the InChIKey of [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is SVHZXGHRPOSPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O7/c1-13-34(10,11)25-20-23(27(39-21(2)3)29(38-12)28(25)41-31(37)33(7,8)9)16-19-26(35)22-14-17-24(18-15-22)40-30(36)32(4,5)6/h13-21H,1H2,2-12H3.

What are the key properties of [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 564.72 g/mol, XLogP of 7.75, 10 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)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 173244553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).