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

C49H62O7 — CID 155200277

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

3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 155200277) has the molecular formula C49H62O7 and a molecular weight of 763.03 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 155200277
• Molecular Formula: C49H62O7
• Molecular Weight: 763.03 g/mol
• Exact Mass: 762.45
• IUPAC Name: 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(C3C=CC(c4ccc(CCCCC)cc4)=CC3)cc2)cc(CCCOC(=O)C(=C)C)c1OCCC(C)(CO)CO
• InChI: InChI=1S/C49H62O7/c1-7-8-9-12-37-15-17-38(18-16-37)39-19-21-40(22-20-39)41-23-25-42(26-24-41)45-31-43(13-10-28-55-47(52)35(2)3)46(54-30-27-49(6,33-50)34-51)44(32-45)14-11-29-56-48(53)36(4)5/h15-21,23-26,31-32,40,50-51H,2,4,7-14,22,27-30,33-34H2,1,3,5-6H3
• InChIKey: LUXZJPMKCIMVSE-UHFFFAOYSA-N
• XLogP: 10.08
• 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	763.03
LogP ≤ 5	10.08
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]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]propyl 2-methylprop-2-enoate (CID 155200277) is 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]propyl 2-methylprop-2-enoate.

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

The canonical SMILES for 3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(C3C=CC(c4ccc(CCCCC)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]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is LUXZJPMKCIMVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62O7/c1-7-8-9-12-37-15-17-38(18-16-37)39-19-21-40(22-20-39)41-23-25-42(26-24-41)45-31-43(13-10-28-55-47(52)35(2)3)46(54-30-27-49(6,33-50)34-51)44(32-45)14-11-29-56-48(53)36(4)5/h15-21,23-26,31-32,40,50-51H,2,4,7-14,22,27-30,33-34H2,1,3,5-6H3.

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

3-[2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 763.03 g/mol, XLogP of 10.08, 23 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]-3-[3-(2-methylprop-2-enoyloxy)propyl]-5-[4-[4-(4-pentylphenyl)cyclohexa-2,4-dien-1-yl]phenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155200277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).