[2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol

C36H56O7 — CID 145412018

About [2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol

[2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol (PubChem CID 145412018) has the molecular formula C36H56O7 and a molecular weight of 600.84 g/mol. Its IUPAC name is [2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol.

Molecular Properties

• Compound Name: [2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol
• PubChem CID: 145412018
• Molecular Formula: C36H56O7
• Molecular Weight: 600.84 g/mol
• Exact Mass: 600.40
• IUPAC Name: [2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol
• SMILES: C=C(C)C(=O)OCC(COC=O)CC1CCC(C2OCC(CCc3ccc(CCCCC)cc3)CO2)CC1.C=C(C)CO
• InChI: InChI=1S/C32H48O6.C4H8O/c1-4-5-6-7-25-8-10-26(11-9-25)12-13-28-20-37-32(38-21-28)30-16-14-27(15-17-30)18-29(19-35-23-33)22-36-31(34)24(2)3;1-4(2)3-5/h8-11,23,27-30,32H,2,4-7,12-22H2,1,3H3;5H,1,3H2,2H3
• InChIKey: KIIFWRKGCDEKEE-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.84
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol?

The IUPAC name of [2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol (CID 145412018) is [2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol.

What is the SMILES notation for [2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol?

The canonical SMILES for [2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol is C=C(C)C(=O)OCC(COC=O)CC1CCC(C2OCC(CCc3ccc(CCCCC)cc3)CO2)CC1.C=C(C)CO.

What is the InChIKey of [2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol?

The InChIKey is KIIFWRKGCDEKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O6.C4H8O/c1-4-5-6-7-25-8-10-26(11-9-25)12-13-28-20-37-32(38-21-28)30-16-14-27(15-17-30)18-29(19-35-23-33)22-36-31(34)24(2)3;1-4(2)3-5/h8-11,23,27-30,32H,2,4-7,12-22H2,1,3H3;5H,1,3H2,2H3.

What are the key properties of [2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol?

[2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol has a molecular weight of 600.84 g/mol, XLogP of 7.00, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(formyloxymethyl)-3-[4-[5-[2-(4-pentylphenyl)ethyl]-1,3-dioxan-2-yl]cyclohexyl]propyl] 2-methylprop-2-enoate;2-methylprop-2-en-1-ol is sourced from PubChem (CID 145412018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).