methyl 3-deuterio-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate

C29H48O3 — CID 58292419

About methyl 3-deuterio-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate

methyl 3-deuterio-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate (PubChem CID 58292419) has the molecular formula C29H48O3 and a molecular weight of 445.71 g/mol. Its IUPAC name is methyl 3-deuterio-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate.

Molecular Properties

• Compound Name: methyl 3-deuterio-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate
• PubChem CID: 58292419
• Molecular Formula: C29H48O3
• Molecular Weight: 445.71 g/mol
• Exact Mass: 445.37
• IUPAC Name: methyl 3-deuterio-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate
• SMILES: [2H]CC(OC/C=C(/C)CC/C=C/C(C)(C)CCC(=C)C/C=C(\C)CCC=C(C)C)C(=O)OC
• InChI: InChI=1S/C29H48O3/c1-23(2)13-12-15-24(3)16-17-26(5)18-21-29(7,8)20-11-10-14-25(4)19-22-32-27(6)28(30)31-9/h11,13,16,19-20,27H,5,10,12,14-15,17-18,21-22H2,1-4,6-9H3/b20-11+,24-16+,25-19-/i6D
• InChIKey: QQTAGTUSFPFYNM-JZFZORONSA-N
• XLogP: 8.29
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.71
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-deuterio-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate (CID 58292419) is methyl 3-deuterio-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate.

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

The canonical SMILES for methyl 3-deuterio-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate is [2H]CC(OC/C=C(/C)CC/C=C/C(C)(C)CCC(=C)C/C=C(\C)CCC=C(C)C)C(=O)OC.

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

The InChIKey is QQTAGTUSFPFYNM-JZFZORONSA-N. The full InChI is InChI=1S/C29H48O3/c1-23(2)13-12-15-24(3)16-17-26(5)18-21-29(7,8)20-11-10-14-25(4)19-22-32-27(6)28(30)31-9/h11,13,16,19-20,27H,5,10,12,14-15,17-18,21-22H2,1-4,6-9H3/b20-11+,24-16+,25-19-/i6D.

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

methyl 3-deuterio-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate has a molecular weight of 445.71 g/mol, XLogP of 8.29, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-deuterio-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate is sourced from PubChem (CID 58292419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).