3-[2-[3,3-bis(hydroxymethyl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]propyl 3-methylbut-3-enoate

C50H82O7 — CID 155200228

About 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]propyl 3-methylbut-3-enoate

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]propyl 3-methylbut-3-enoate (PubChem CID 155200228) has the molecular formula C50H82O7 and a molecular weight of 795.20 g/mol. Its IUPAC name is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]propyl 3-methylbut-3-enoate.

Molecular Properties

• Compound Name: 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]propyl 3-methylbut-3-enoate
• PubChem CID: 155200228
• Molecular Formula: C50H82O7
• Molecular Weight: 795.20 g/mol
• Exact Mass: 794.61
• IUPAC Name: 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]propyl 3-methylbut-3-enoate
• SMILES: C=C(C)CC(=O)OCCCc1cc(C2CCC(C3CCC(CCCCCCCCC)CC3)CC2)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC
• InChI: InChI=1S/C50H82O7/c1-7-9-10-11-12-13-14-17-40-20-22-41(23-21-40)42-24-26-43(27-25-42)46-34-44(18-15-30-55-47(53)33-38(3)4)48(56-32-29-50(36-51,37-52)28-8-2)45(35-46)19-16-31-57-49(54)39(5)6/h34-35,40-43,51-52H,3,5,7-33,36-37H2,1-2,4,6H3
• InChIKey: AJFCFTGCINQPGT-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.20
LogP ≤ 5	11.94
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)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]propyl 3-methylbut-3-enoate?

The IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]propyl 3-methylbut-3-enoate (CID 155200228) is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]propyl 3-methylbut-3-enoate.

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

The canonical SMILES for 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]propyl 3-methylbut-3-enoate is C=C(C)CC(=O)OCCCc1cc(C2CCC(C3CCC(CCCCCCCCC)CC3)CC2)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCC.

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

The InChIKey is AJFCFTGCINQPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H82O7/c1-7-9-10-11-12-13-14-17-40-20-22-41(23-21-40)42-24-26-43(27-25-42)46-34-44(18-15-30-55-47(53)33-38(3)4)48(56-32-29-50(36-51,37-52)28-8-2)45(35-46)19-16-31-57-49(54)39(5)6/h34-35,40-43,51-52H,3,5,7-33,36-37H2,1-2,4,6H3.

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

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]propyl 3-methylbut-3-enoate has a molecular weight of 795.20 g/mol, XLogP of 11.94, 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)hexoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]propyl 3-methylbut-3-enoate is sourced from PubChem (CID 155200228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).