[4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate

C32H34O10 — CID 135163084

About [4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate

[4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate (PubChem CID 135163084) has the molecular formula C32H34O10 and a molecular weight of 578.61 g/mol. Its IUPAC name is [4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate
• PubChem CID: 135163084
• Molecular Formula: C32H34O10
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.22
• IUPAC Name: [4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCOC(=O)Oc1ccc(-c2cc(C)c(-c3ccc(OC(O)OCOC(O)C(=C)C)cc3)cc2C)cc1
• InChI: InChI=1S/C32H34O10/c1-19(2)29(33)37-17-39-31(35)41-25-11-7-23(8-12-25)27-15-22(6)28(16-21(27)5)24-9-13-26(14-10-24)42-32(36)40-18-38-30(34)20(3)4/h7-16,29,31,33,35H,1,3,17-18H2,2,4-6H3
• InChIKey: HLXGKCWHYKHSNZ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate (CID 135163084) is [4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOC(=O)Oc1ccc(-c2cc(C)c(-c3ccc(OC(O)OCOC(O)C(=C)C)cc3)cc2C)cc1.

What is the InChIKey of [4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate?

The InChIKey is HLXGKCWHYKHSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O10/c1-19(2)29(33)37-17-39-31(35)41-25-11-7-23(8-12-25)27-15-22(6)28(16-21(27)5)24-9-13-26(14-10-24)42-32(36)40-18-38-30(34)20(3)4/h7-16,29,31,33,35H,1,3,17-18H2,2,4-6H3.

What are the key properties of [4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate?

[4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate has a molecular weight of 578.61 g/mol, XLogP of 5.77, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[hydroxy-[(1-hydroxy-2-methylprop-2-enoxy)methoxy]methoxy]phenyl]-2,5-dimethylphenyl]phenoxy]carbonyloxymethyl 2-methylprop-2-enoate is sourced from PubChem (CID 135163084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).