3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate

C44H70O6 — CID 134527018

About 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 134527018) has the molecular formula C44H70O6 and a molecular weight of 695.04 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 134527018
• Molecular Formula: C44H70O6
• Molecular Weight: 695.04 g/mol
• Exact Mass: 694.52
• IUPAC Name: 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)CCCCc1cc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc(CCCOC(=O)C(=C)C)c1OCCC(C)(CO)CO
• InChI: InChI=1S/C44H70O6/c1-7-8-9-13-34-17-19-35(20-18-34)36-21-23-37(24-22-36)40-28-38(14-10-11-16-41(47)32(2)3)42(49-27-25-44(6,30-45)31-46)39(29-40)15-12-26-50-43(48)33(4)5/h28-29,34-37,45-46H,2,4,7-27,30-31H2,1,3,5-6H3
• InChIKey: NZOZKGODGRKHFR-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.04
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate (CID 134527018) is 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)CCCCc1cc(C2CCC(C3CCC(CCCCC)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]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is NZOZKGODGRKHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O6/c1-7-8-9-13-34-17-19-35(20-18-34)36-21-23-37(24-22-36)40-28-38(14-10-11-16-41(47)32(2)3)42(49-27-25-44(6,30-45)31-46)39(29-40)15-12-26-50-43(48)33(4)5/h28-29,34-37,45-46H,2,4,7-27,30-31H2,1,3,5-6H3.

What are the key properties of 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate?

3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 695.04 g/mol, XLogP of 10.02, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-(6-methyl-5-oxohept-6-enyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 134527018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).