3-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

C49H68O7 — CID 155200226

About 3-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate

3-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 155200226) has the molecular formula C49H68O7 and a molecular weight of 769.08 g/mol. Its IUPAC name is 3-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 155200226
• Molecular Formula: C49H68O7
• Molecular Weight: 769.08 g/mol
• Exact Mass: 768.50
• IUPAC Name: 3-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(C3C=CC(C4CCC(CCCC)CC4)=CC3)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)CO
• InChI: InChI=1S/C49H68O7/c1-7-9-12-36-15-17-39(18-16-36)40-19-21-41(22-20-40)42-23-24-46(38(8-2)29-42)45-30-43(13-10-26-55-48(52)34(3)4)47(54-28-25-37(32-50)33-51)44(31-45)14-11-27-56-49(53)35(5)6/h19-21,23-24,29-31,36-37,39,41,50-51H,3,5,7-18,22,25-28,32-33H2,1-2,4,6H3
• InChIKey: MKQUDWMEISEMPP-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.08
LogP ≤ 5	10.36
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-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate (CID 155200226) is 3-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(C3C=CC(C4CCC(CCCC)CC4)=CC3)cc2CC)cc(CCCOC(=O)C(=C)C)c1OCCC(CO)CO.

What is the InChIKey of 3-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is MKQUDWMEISEMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68O7/c1-7-9-12-36-15-17-39(18-16-36)40-19-21-41(22-20-40)42-23-24-46(38(8-2)29-42)45-30-43(13-10-26-55-48(52)34(3)4)47(54-28-25-37(32-50)33-51)44(31-45)14-11-27-56-49(53)35(5)6/h19-21,23-24,29-31,36-37,39,41,50-51H,3,5,7-18,22,25-28,32-33H2,1-2,4,6H3.

What are the key properties of 3-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate?

3-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 769.08 g/mol, XLogP of 10.36, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[4-(4-butylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-ethylphenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155200226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).