[2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate

C38H48O8 — CID 146667990

About [2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate

[2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 146667990) has the molecular formula C38H48O8 and a molecular weight of 632.79 g/mol. Its IUPAC name is [2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
• PubChem CID: 146667990
• Molecular Formula: C38H48O8
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.33
• IUPAC Name: [2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
• SMILES: C=C(COC)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)CO)c(OC(=O)C3CCC(C4CCC(CCCC)CC4)CC3)c2)cc1
• InChI: InChI=1S/C38H48O8/c1-5-6-7-27-8-10-28(11-9-27)29-12-14-31(15-13-29)38(42)46-35-22-32(18-21-34(35)45-36(40)25(2)23-39)30-16-19-33(20-17-30)44-37(41)26(3)24-43-4/h16-22,27-29,31,39H,2-3,5-15,23-24H2,1,4H3
• InChIKey: OWXWOSWZKOXPOV-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?

The IUPAC name of [2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate (CID 146667990) is [2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate.

What is the SMILES notation for [2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?

The canonical SMILES for [2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate is C=C(COC)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)CO)c(OC(=O)C3CCC(C4CCC(CCCC)CC4)CC3)c2)cc1.

What is the InChIKey of [2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?

The InChIKey is OWXWOSWZKOXPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O8/c1-5-6-7-27-8-10-28(11-9-27)29-12-14-31(15-13-29)38(42)46-35-22-32(18-21-34(35)45-36(40)25(2)23-39)30-16-19-33(20-17-30)44-37(41)26(3)24-43-4/h16-22,27-29,31,39H,2-3,5-15,23-24H2,1,4H3.

What are the key properties of [2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate?

[2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 632.79 g/mol, XLogP of 7.62, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 146667990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).