methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate

C35H46O4 — CID 143366084

About methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate

methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate (PubChem CID 143366084) has the molecular formula C35H46O4 and a molecular weight of 530.75 g/mol. Its IUPAC name is methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
• PubChem CID: 143366084
• Molecular Formula: C35H46O4
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.34
• IUPAC Name: methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate
• SMILES: CCC(CC)(c1ccc(OCC(O)C(C)(C)CC)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1
• InChI: InChI=1S/C35H46O4/c1-9-34(6,7)32(36)23-39-31-19-17-29(21-25(31)5)35(10-2,11-3)28-16-18-30(24(4)20-28)27-14-12-26(13-15-27)22-33(37)38-8/h12-21,32,36H,9-11,22-23H2,1-8H3
• InChIKey: UYIQDGZBPYFPHU-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate (CID 143366084) is methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate is CCC(CC)(c1ccc(OCC(O)C(C)(C)CC)c(C)c1)c1ccc(-c2ccc(CC(=O)OC)cc2)c(C)c1.

What is the InChIKey of methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?

The InChIKey is UYIQDGZBPYFPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O4/c1-9-34(6,7)32(36)23-39-31-19-17-29(21-25(31)5)35(10-2,11-3)28-16-18-30(24(4)20-28)27-14-12-26(13-15-27)22-33(37)38-8/h12-21,32,36H,9-11,22-23H2,1-8H3.

What are the key properties of methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate?

methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate has a molecular weight of 530.75 g/mol, XLogP of 7.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[3-[4-(2-hydroxy-3,3-dimethylpentoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]phenyl]acetate is sourced from PubChem (CID 143366084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).