3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate

C43H58O5 — CID 163298280

About 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate

3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 163298280) has the molecular formula C43H58O5 and a molecular weight of 654.93 g/mol. Its IUPAC name is 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 163298280
• Molecular Formula: C43H58O5
• Molecular Weight: 654.93 g/mol
• Exact Mass: 654.43
• IUPAC Name: 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCC)CC4)cc3)cc2CC)ccc1OCC(CC)(CO)CO
• InChI: InChI=1S/C43H58O5/c1-6-9-11-32-13-15-34(16-14-32)35-17-19-36(20-18-35)37-21-23-40(33(7-2)26-37)38-22-24-41(48-30-43(8-3,28-44)29-45)39(27-38)12-10-25-47-42(46)31(4)5/h17-24,26-27,32,34,44-45H,4,6-16,25,28-30H2,1-3,5H3
• InChIKey: RWMWSDDPUNJTFH-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.93
LogP ≤ 5	9.86
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-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate (CID 163298280) is 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCC)CC4)cc3)cc2CC)ccc1OCC(CC)(CO)CO.

What is the InChIKey of 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is RWMWSDDPUNJTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58O5/c1-6-9-11-32-13-15-34(16-14-32)35-17-19-36(20-18-35)37-21-23-40(33(7-2)26-37)38-22-24-41(48-30-43(8-3,28-44)29-45)39(27-38)12-10-25-47-42(46)31(4)5/h17-24,26-27,32,34,44-45H,4,6-16,25,28-30H2,1-3,5H3.

What are the key properties of 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate?

3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 654.93 g/mol, XLogP of 9.86, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 163298280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).