3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate

C38H58O6 — CID 139442761

About 3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 139442761) has the molecular formula C38H58O6 and a molecular weight of 610.88 g/mol. Its IUPAC name is 3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 139442761
• Molecular Formula: C38H58O6
• Molecular Weight: 610.88 g/mol
• Exact Mass: 610.42
• IUPAC Name: 3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2cc(C)c(OCC(C)(CO)CO)c(C)c2)ccc1OCCCCCCCCCCCC
• InChI: InChI=1S/C38H58O6/c1-7-8-9-10-11-12-13-14-15-16-21-42-35-20-19-32(25-33(35)18-17-22-43-37(41)29(2)3)34-23-30(4)36(31(5)24-34)44-28-38(6,26-39)27-40/h19-20,23-25,39-40H,2,7-18,21-22,26-28H2,1,3-6H3
• InChIKey: LHNNHVSIQJBQBF-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.88
LogP ≤ 5	8.69
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-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate (CID 139442761) is 3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2cc(C)c(OCC(C)(CO)CO)c(C)c2)ccc1OCCCCCCCCCCCC.

What is the InChIKey of 3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is LHNNHVSIQJBQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O6/c1-7-8-9-10-11-12-13-14-15-16-21-42-35-20-19-32(25-33(35)18-17-22-43-37(41)29(2)3)34-23-30(4)36(31(5)24-34)44-28-38(6,26-39)27-40/h19-20,23-25,39-40H,2,7-18,21-22,26-28H2,1,3-6H3.

What are the key properties of 3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate?

3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 610.88 g/mol, XLogP of 8.69, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-dodecoxy-5-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]-3,5-dimethylphenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 139442761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).