3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate

C56H80O7 — CID 170070533

About 3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate

3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate (PubChem CID 170070533) has the molecular formula C56H80O7 and a molecular weight of 865.25 g/mol. Its IUPAC name is 3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate.

Molecular Properties

• Compound Name: 3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate
• PubChem CID: 170070533
• Molecular Formula: C56H80O7
• Molecular Weight: 865.25 g/mol
• Exact Mass: 864.59
• IUPAC Name: 3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate
• SMILES: C=C(C)CC(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCCCC
• InChI: InChI=1S/C56H80O7/c1-8-11-13-17-43-20-22-45(23-21-43)46-24-26-47(27-25-46)48-28-29-52(44(10-3)36-48)51-37-49(18-15-32-61-53(59)35-41(4)5)54(50(38-51)19-16-33-63-55(60)42(6)7)62-34-31-56(39-57,40-58)30-14-12-9-2/h24-29,36-38,43,45,57-58H,4,6,8-23,30-35,39-40H2,1-3,5,7H3
• InChIKey: CQBPQYKWNJBYFC-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.25
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate?

The IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate (CID 170070533) is 3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate.

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

The canonical SMILES for 3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate is C=C(C)CC(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCCCC.

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

The InChIKey is CQBPQYKWNJBYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80O7/c1-8-11-13-17-43-20-22-45(23-21-43)46-24-26-47(27-25-46)48-28-29-52(44(10-3)36-48)51-37-49(18-15-32-61-53(59)35-41(4)5)54(50(38-51)19-16-33-63-55(60)42(6)7)62-34-31-56(39-57,40-58)30-14-12-9-2/h24-29,36-38,43,45,57-58H,4,6,8-23,30-35,39-40H2,1-3,5,7H3.

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

3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate has a molecular weight of 865.25 g/mol, XLogP of 13.25, 29 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 3-methylbut-3-enoate is sourced from PubChem (CID 170070533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).