[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one

C25H34N2O10 — CID 172786274

About [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one

[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 172786274) has the molecular formula C25H34N2O10 and a molecular weight of 522.55 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
• PubChem CID: 172786274
• Molecular Formula: C25H34N2O10
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.22
• IUPAC Name: [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
• SMILES: C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C.CC1=CC(=O)CC(C)(C)C1.N=C=O.N=C=O
• InChI: InChI=1S/C14H18O7.C9H14O.2CHNO/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3;1-7-4-8(10)6-9(2,3)5-7;2*2-1-3/h4-6,15H,1-3,7-10H2;4H,5-6H2,1-3H3;2*2H
• InChIKey: OXZAOSAWFAWKKK-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 198.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one?

The IUPAC name of [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one (CID 172786274) is [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one.

What is the SMILES notation for [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one?

The canonical SMILES for [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one is C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C.CC1=CC(=O)CC(C)(C)C1.N=C=O.N=C=O.

What is the InChIKey of [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one?

The InChIKey is OXZAOSAWFAWKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7.C9H14O.2CHNO/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3;1-7-4-8(10)6-9(2,3)5-7;2*2-1-3/h4-6,15H,1-3,7-10H2;4H,5-6H2,1-3H3;2*2H.

What are the key properties of [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one?

[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 522.55 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate;isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 172786274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).