11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate

C32H39NO6 — CID 90277023

About 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate

11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate (PubChem CID 90277023) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate
• PubChem CID: 90277023
• Molecular Formula: C32H39NO6
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.28
• IUPAC Name: 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCCCCCCOc1ccc(/C(C#N)=C/c2ccc3c(c2)OCO3)cc1CO
• InChI: InChI=1S/C32H39NO6/c1-24(2)32(35)37-17-11-9-7-5-3-4-6-8-10-16-36-29-15-13-26(20-28(29)22-34)27(21-33)18-25-12-14-30-31(19-25)39-23-38-30/h12-15,18-20,34H,1,3-11,16-17,22-23H2,2H3/b27-18+
• InChIKey: WIZMFSLSIISDJZ-OVVQPSECSA-N
• XLogP: 6.98
• TPSA: 98.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate?

The IUPAC name of 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate (CID 90277023) is 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate.

What is the SMILES notation for 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate?

The canonical SMILES for 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCOc1ccc(/C(C#N)=C/c2ccc3c(c2)OCO3)cc1CO.

What is the InChIKey of 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate?

The InChIKey is WIZMFSLSIISDJZ-OVVQPSECSA-N. The full InChI is InChI=1S/C32H39NO6/c1-24(2)32(35)37-17-11-9-7-5-3-4-6-8-10-16-36-29-15-13-26(20-28(29)22-34)27(21-33)18-25-12-14-30-31(19-25)39-23-38-30/h12-15,18-20,34H,1,3-11,16-17,22-23H2,2H3/b27-18+.

What are the key properties of 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate?

11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate has a molecular weight of 533.67 g/mol, XLogP of 6.98, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-2-(hydroxymethyl)phenoxy]undecyl 2-methylprop-2-enoate is sourced from PubChem (CID 90277023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).