[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate

C36H40O9 — CID 139442836

About [2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate

[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 139442836) has the molecular formula C36H40O9 and a molecular weight of 616.71 g/mol. Its IUPAC name is [2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 139442836
• Molecular Formula: C36H40O9
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.27
• IUPAC Name: [2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCc1cc(-c2ccc(CCC(=O)Oc3ccc(OC(=O)C(=C)C)cc3)cc2)ccc1OCC(CC)(CO)CO
• InChI: InChI=1S/C36H40O9/c1-6-36(21-37,22-38)23-43-32-17-12-28(19-29(32)20-42-34(40)24(2)3)27-10-7-26(8-11-27)9-18-33(39)44-30-13-15-31(16-14-30)45-35(41)25(4)5/h7-8,10-17,19,37-38H,2,4,6,9,18,20-23H2,1,3,5H3
• InChIKey: GHLIGQWAEMSYCE-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate (CID 139442836) is [2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(CCC(=O)Oc3ccc(OC(=O)C(=C)C)cc3)cc2)ccc1OCC(CC)(CO)CO.

What is the InChIKey of [2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?

The InChIKey is GHLIGQWAEMSYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O9/c1-6-36(21-37,22-38)23-43-32-17-12-28(19-29(32)20-42-34(40)24(2)3)27-10-7-26(8-11-27)9-18-33(39)44-30-13-15-31(16-14-30)45-35(41)25(4)5/h7-8,10-17,19,37-38H,2,4,6,9,18,20-23H2,1,3,5H3.

What are the key properties of [2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate?

[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 616.71 g/mol, XLogP of 5.75, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxopropyl]phenyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 139442836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).