2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate

C40H56O8 — CID 155425367

About 2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate

2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 155425367) has the molecular formula C40H56O8 and a molecular weight of 664.88 g/mol. Its IUPAC name is 2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 155425367
• Molecular Formula: C40H56O8
• Molecular Weight: 664.88 g/mol
• Exact Mass: 664.40
• IUPAC Name: 2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1cc(-c2ccc(OCC3CCC(CCC)CC3)cc2)c(CCC)cc1OCC(CO)(CO)COC(=O)C(=C)C
• InChI: InChI=1S/C40H56O8/c1-7-9-30-11-13-31(14-12-30)23-46-35-17-15-32(16-18-35)36-21-34(19-20-45-38(43)28(3)4)37(22-33(36)10-8-2)47-26-40(24-41,25-42)27-48-39(44)29(5)6/h15-18,21-22,30-31,41-42H,3,5,7-14,19-20,23-27H2,1-2,4,6H3
• InChIKey: BHEQEDKOFZHYIC-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.88
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate (CID 155425367) is 2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc(OCC3CCC(CCC)CC3)cc2)c(CCC)cc1OCC(CO)(CO)COC(=O)C(=C)C.

What is the InChIKey of 2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is BHEQEDKOFZHYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56O8/c1-7-9-30-11-13-31(14-12-30)23-46-35-17-15-32(16-18-35)36-21-34(19-20-45-38(43)28(3)4)37(22-33(36)10-8-2)47-26-40(24-41,25-42)27-48-39(44)29(5)6/h15-18,21-22,30-31,41-42H,3,5,7-14,19-20,23-27H2,1-2,4,6H3.

What are the key properties of 2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 664.88 g/mol, XLogP of 7.42, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-4-propyl-5-[4-[(4-propylcyclohexyl)methoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155425367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).