methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate

C35H44O5 — CID 67065170

About methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate

methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate (PubChem CID 67065170) has the molecular formula C35H44O5 and a molecular weight of 544.73 g/mol. Its IUPAC name is methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate
• PubChem CID: 67065170
• Molecular Formula: C35H44O5
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.32
• IUPAC Name: methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate
• SMILES: CCC(O)(C=Cc1ccc(C(CC)(CC)c2ccc(-c3cc(CC(=O)OC)cc(OC)c3O)cc2)cc1C)CC
• InChI: InChI=1S/C35H44O5/c1-8-34(38,9-2)19-18-26-12-17-29(20-24(26)5)35(10-3,11-4)28-15-13-27(14-16-28)30-21-25(23-32(36)40-7)22-31(39-6)33(30)37/h12-22,37-38H,8-11,23H2,1-7H3
• InChIKey: QVKNPLBCBAHEQX-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate?

The IUPAC name of methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate (CID 67065170) is methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate.

What is the SMILES notation for methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate?

The canonical SMILES for methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate is CCC(O)(C=Cc1ccc(C(CC)(CC)c2ccc(-c3cc(CC(=O)OC)cc(OC)c3O)cc2)cc1C)CC.

What is the InChIKey of methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate?

The InChIKey is QVKNPLBCBAHEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O5/c1-8-34(38,9-2)19-18-26-12-17-29(20-24(26)5)35(10-3,11-4)28-15-13-27(14-16-28)30-21-25(23-32(36)40-7)22-31(39-6)33(30)37/h12-22,37-38H,8-11,23H2,1-7H3.

What are the key properties of methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate?

methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate has a molecular weight of 544.73 g/mol, XLogP of 7.76, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[4-[3-[4-(3-ethyl-3-hydroxypent-1-enyl)-3-methylphenyl]pentan-3-yl]phenyl]-4-hydroxy-5-methoxyphenyl]acetate is sourced from PubChem (CID 67065170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).