3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate

C35H44O5 — CID 138735422

About 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 138735422) has the molecular formula C35H44O5 and a molecular weight of 544.73 g/mol. Its IUPAC name is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 138735422
• Molecular Formula: C35H44O5
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.32
• IUPAC Name: 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C)cc3)cc2C)ccc1OCCC(CO)(CO)CCC
• InChI: InChI=1S/C35H44O5/c1-6-17-35(23-36,24-37)18-20-39-33-16-14-30(22-31(33)8-7-19-40-34(38)25(2)3)32-15-13-29(21-27(32)5)28-11-9-26(4)10-12-28/h9-16,21-22,36-37H,2,6-8,17-20,23-24H2,1,3-5H3
• InChIKey: YHISBFSZBUVFJY-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate (CID 138735422) is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C)cc3)cc2C)ccc1OCCC(CO)(CO)CCC.

What is the InChIKey of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is YHISBFSZBUVFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O5/c1-6-17-35(23-36,24-37)18-20-39-33-16-14-30(22-31(33)8-7-19-40-34(38)25(2)3)32-15-13-29(21-27(32)5)28-11-9-26(4)10-12-28/h9-16,21-22,36-37H,2,6-8,17-20,23-24H2,1,3-5H3.

What are the key properties of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate?

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 544.73 g/mol, XLogP of 7.23, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-methyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 138735422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).