3-[2-[3,3-bis(hydroxymethyl)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate

C52H84O7 — CID 134526955

About 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[3,3-bis(hydroxymethyl)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 134526955) has the molecular formula C52H84O7 and a molecular weight of 821.24 g/mol. Its IUPAC name is 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 134526955
• Molecular Formula: C52H84O7
• Molecular Weight: 821.24 g/mol
• Exact Mass: 820.62
• IUPAC Name: 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(C2CCC(C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCCC
• InChI: InChI=1S/C52H84O7/c1-7-9-11-14-40-17-19-41(20-18-40)42-21-23-43(24-22-42)44-25-27-45(28-26-44)48-34-46(15-12-31-58-50(55)38(3)4)49(47(35-48)16-13-32-59-51(56)39(5)6)57-33-30-52(36-53,37-54)29-10-8-2/h34-35,40-45,53-54H,3,5,7-33,36-37H2,1-2,4,6H3
• InChIKey: HTORKQXILZDMGJ-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.24
LogP ≤ 5	12.19
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate (CID 134526955) is 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate.

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

The canonical SMILES for 3-[2-[3,3-bis(hydroxymethyl)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(C2CCC(C3CCC(C4CCC(CCCCC)CC4)CC3)CC2)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)(CO)CCCC.

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

The InChIKey is HTORKQXILZDMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84O7/c1-7-9-11-14-40-17-19-41(20-18-40)42-21-23-43(24-22-42)44-25-27-45(28-26-44)48-34-46(15-12-31-58-50(55)38(3)4)49(47(35-48)16-13-32-59-51(56)39(5)6)57-33-30-52(36-53,37-54)29-10-8-2/h34-35,40-45,53-54H,3,5,7-33,36-37H2,1-2,4,6H3.

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

3-[2-[3,3-bis(hydroxymethyl)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 821.24 g/mol, XLogP of 12.19, 26 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)heptoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 134526955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).