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

C30H38O7 — CID 173245342

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

[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 173245342) has the molecular formula C30H38O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 173245342
• Molecular Formula: C30H38O7
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.26
• IUPAC Name: [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CCCOc1c(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc(C)c(OC(=O)C(C)(C)C)c1OC
• InChI: InChI=1S/C30H38O7/c1-10-17-35-25-21(18-19(2)24(26(25)34-9)37-28(33)30(6,7)8)13-16-23(31)20-11-14-22(15-12-20)36-27(32)29(3,4)5/h11-16,18H,10,17H2,1-9H3
• InChIKey: VCJFGALKZSHYDA-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-methyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 173245342) is [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is CCCOc1c(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc(C)c(OC(=O)C(C)(C)C)c1OC.

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

The InChIKey is VCJFGALKZSHYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O7/c1-10-17-35-25-21(18-19(2)24(26(25)34-9)37-28(33)30(6,7)8)13-16-23(31)20-11-14-22(15-12-20)36-27(32)29(3,4)5/h11-16,18H,10,17H2,1-9H3.

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

[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 510.63 g/mol, XLogP of 6.59, 9 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-methyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 173245342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).