3-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate

C34H46O7 — CID 139442755

About 3-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate

3-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 139442755) has the molecular formula C34H46O7 and a molecular weight of 566.74 g/mol. Its IUPAC name is 3-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 139442755
• Molecular Formula: C34H46O7
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.32
• IUPAC Name: 3-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2cc(C)c(OCCCCCCCC)c(C)c2)ccc1OCC1COC(=O)OC1
• InChI: InChI=1S/C34H46O7/c1-6-7-8-9-10-11-16-37-32-25(4)18-30(19-26(32)5)28-14-15-31(39-21-27-22-40-34(36)41-23-27)29(20-28)13-12-17-38-33(35)24(2)3/h14-15,18-20,27H,2,6-13,16-17,21-23H2,1,3-5H3
• InChIKey: ZGKDORNXZFXHBR-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate (CID 139442755) is 3-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2cc(C)c(OCCCCCCCC)c(C)c2)ccc1OCC1COC(=O)OC1.

What is the InChIKey of 3-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is ZGKDORNXZFXHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O7/c1-6-7-8-9-10-11-16-37-32-25(4)18-30(19-26(32)5)28-14-15-31(39-21-27-22-40-34(36)41-23-27)29(20-28)13-12-17-38-33(35)24(2)3/h14-15,18-20,27H,2,6-13,16-17,21-23H2,1,3-5H3.

What are the key properties of 3-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate?

3-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 566.74 g/mol, XLogP of 7.92, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3,5-dimethyl-4-octoxyphenyl)-2-[(2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 139442755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).