3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C45H70O7 — CID 138719719

About 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 138719719) has the molecular formula C45H70O7 and a molecular weight of 723.05 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 138719719
• Molecular Formula: C45H70O7
• Molecular Weight: 723.05 g/mol
• Exact Mass: 722.51
• IUPAC Name: 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(C2CCC(C3CCC(C4CCC(C)CC4)CC3)CC2)cc(CCCOC(=O)C(=C)C)c1OCCC(C)(CO)CO
• InChI: InChI=1S/C45H70O7/c1-31(2)43(48)51-24-7-9-39-27-41(28-40(10-8-25-52-44(49)32(3)4)42(39)50-26-23-45(6,29-46)30-47)38-21-19-37(20-22-38)36-17-15-35(16-18-36)34-13-11-33(5)12-14-34/h27-28,33-38,46-47H,1,3,7-26,29-30H2,2,4-6H3
• InChIKey: NAFAAXKPTTWJRK-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.05
LogP ≤ 5	9.46
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-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 138719719) is 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

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

What is the InChIKey of 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is NAFAAXKPTTWJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70O7/c1-31(2)43(48)51-24-7-9-39-27-41(28-40(10-8-25-52-44(49)32(3)4)42(39)50-26-23-45(6,29-46)30-47)38-21-19-37(20-22-38)36-17-15-35(16-18-36)34-13-11-33(5)12-14-34/h27-28,33-38,46-47H,1,3,7-26,29-30H2,2,4-6H3.

What are the key properties of 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 723.05 g/mol, XLogP of 9.46, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 138719719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).