[3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate

C30H42O7 — CID 134245052

About [3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate

[3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134245052) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134245052
• Molecular Formula: C30H42O7
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.29
• IUPAC Name: [3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(=C)CO)c1ccc(O/C=C\OC2CCC(CCCCC)CC2)cc1
• InChI: InChI=1S/C30H42O7/c1-5-6-7-8-24-9-13-27(14-10-24)34-17-18-35-28-15-11-25(12-16-28)26(20-36-29(32)22(2)3)21-37-30(33)23(4)19-31/h11-12,15-18,24,26-27,31H,2,4-10,13-14,19-21H2,1,3H3/b18-17-
• InChIKey: NOEMPSNPIXVWDN-ZCXUNETKSA-N
• XLogP: 5.99
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134245052) is [3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)CO)c1ccc(O/C=C\OC2CCC(CCCCC)CC2)cc1.

What is the InChIKey of [3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is NOEMPSNPIXVWDN-ZCXUNETKSA-N. The full InChI is InChI=1S/C30H42O7/c1-5-6-7-8-24-9-13-27(14-10-24)34-17-18-35-28-15-11-25(12-16-28)26(20-36-29(32)22(2)3)21-37-30(33)23(4)19-31/h11-12,15-18,24,26-27,31H,2,4-10,13-14,19-21H2,1,3H3/b18-17-.

What are the key properties of [3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate?

[3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 514.66 g/mol, XLogP of 5.99, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methylprop-2-enoyloxy)-2-[4-[(Z)-2-(4-pentylcyclohexyl)oxyethenoxy]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134245052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).