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

C36H46O5 — CID 138719699

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

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 138719699) has the molecular formula C36H46O5 and a molecular weight of 558.76 g/mol. Its IUPAC name is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 138719699
• Molecular Formula: C36H46O5
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.33
• IUPAC Name: 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C)cc3)cc2CC)ccc1OCCC(CO)(CO)CCC
• InChI: InChI=1S/C36H46O5/c1-6-18-36(24-37,25-38)19-21-40-34-17-15-31(23-32(34)9-8-20-41-35(39)26(3)4)33-16-14-30(22-28(33)7-2)29-12-10-27(5)11-13-29/h10-17,22-23,37-38H,3,6-9,18-21,24-25H2,1-2,4-5H3
• InChIKey: MSHDWURVVULQAK-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	7.48
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-ethyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate (CID 138719699) is 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-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-ethyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C)cc3)cc2CC)ccc1OCCC(CO)(CO)CCC.

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

The InChIKey is MSHDWURVVULQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O5/c1-6-18-36(24-37,25-38)19-21-40-34-17-15-31(23-32(34)9-8-20-41-35(39)26(3)4)33-16-14-30(22-28(33)7-2)29-12-10-27(5)11-13-29/h10-17,22-23,37-38H,3,6-9,18-21,24-25H2,1-2,4-5H3.

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

3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 558.76 g/mol, XLogP of 7.48, 16 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-ethyl-4-(4-methylphenyl)phenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 138719699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).