5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate

C41H68O5Si — CID 148578510

About 5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate

5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate (PubChem CID 148578510) has the molecular formula C41H68O5Si and a molecular weight of 669.08 g/mol. Its IUPAC name is 5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate.

Molecular Properties

• Compound Name: 5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate
• PubChem CID: 148578510
• Molecular Formula: C41H68O5Si
• Molecular Weight: 669.08 g/mol
• Exact Mass: 668.48
• IUPAC Name: 5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate
• SMILES: C=C(COCC1COC(C)(C)OC1)C(=O)OCCCCC[Si](C)(C)c1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1
• InChI: InChI=1S/C41H68O5Si/c1-7-8-10-13-33-14-16-35(17-15-33)36-18-20-37(21-19-36)38-22-24-39(25-23-38)47(5,6)27-12-9-11-26-44-40(42)32(2)28-43-29-34-30-45-41(3,4)46-31-34/h22-25,33-37H,2,7-21,26-31H2,1,3-6H3
• InChIKey: MYGRADGLFVQMRH-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.08
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate?

The IUPAC name of 5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate (CID 148578510) is 5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate.

What is the SMILES notation for 5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate?

The canonical SMILES for 5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate is C=C(COCC1COC(C)(C)OC1)C(=O)OCCCCC[Si](C)(C)c1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1.

What is the InChIKey of 5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate?

The InChIKey is MYGRADGLFVQMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68O5Si/c1-7-8-10-13-33-14-16-35(17-15-33)36-18-20-37(21-19-36)38-22-24-39(25-23-38)47(5,6)27-12-9-11-26-44-40(42)32(2)28-43-29-34-30-45-41(3,4)46-31-34/h22-25,33-37H,2,7-21,26-31H2,1,3-6H3.

What are the key properties of 5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate?

5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate has a molecular weight of 669.08 g/mol, XLogP of 9.95, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate is sourced from PubChem (CID 148578510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).