methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate

C38H58O6 — CID 67255151

About methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate

methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate (PubChem CID 67255151) has the molecular formula C38H58O6 and a molecular weight of 610.88 g/mol. Its IUPAC name is methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate
• PubChem CID: 67255151
• Molecular Formula: C38H58O6
• Molecular Weight: 610.88 g/mol
• Exact Mass: 610.42
• IUPAC Name: methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate
• SMILES: C=C(CC=C(C)CCC=C(C)C)CCC(C)(C)C=CCCC(C)=CCOC(COCc1ccc(OC)c(OC)c1)C(=O)OC
• InChI: InChI=1S/C38H58O6/c1-29(2)14-13-16-30(3)17-18-32(5)21-24-38(6,7)23-12-11-15-31(4)22-25-44-36(37(39)42-10)28-43-27-33-19-20-34(40-8)35(26-33)41-9/h12,14,17,19-20,22-23,26,36H,5,11,13,15-16,18,21,24-25,27-28H2,1-4,6-10H3
• InChIKey: XCKUJJFKWAJJBN-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.88
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate?

The IUPAC name of methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate (CID 67255151) is methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate.

What is the SMILES notation for methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate?

The canonical SMILES for methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate is C=C(CC=C(C)CCC=C(C)C)CCC(C)(C)C=CCCC(C)=CCOC(COCc1ccc(OC)c(OC)c1)C(=O)OC.

What is the InChIKey of methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate?

The InChIKey is XCKUJJFKWAJJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O6/c1-29(2)14-13-16-30(3)17-18-32(5)21-24-38(6,7)23-12-11-15-31(4)22-25-44-36(37(39)42-10)28-43-27-33-19-20-34(40-8)35(26-33)41-9/h12,14,17,19-20,22-23,26,36H,5,11,13,15-16,18,21,24-25,27-28H2,1-4,6-10H3.

What are the key properties of methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate?

methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate has a molecular weight of 610.88 g/mol, XLogP of 9.51, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3,4-dimethoxyphenyl)methoxy]-2-(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy)propanoate is sourced from PubChem (CID 67255151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).