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

C37H52O7 — CID 139442831

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

3-[2-decoxy-5-[3,5-dimethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 139442831) has the molecular formula C37H52O7 and a molecular weight of 608.82 g/mol. Its IUPAC name is 3-[2-decoxy-5-[3,5-dimethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[2-decoxy-5-[3,5-dimethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 139442831
• Molecular Formula: C37H52O7
• Molecular Weight: 608.82 g/mol
• Exact Mass: 608.37
• IUPAC Name: 3-[2-decoxy-5-[3,5-dimethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2cc(C)c(OCC3(C)COC(=O)OC3)c(C)c2)ccc1OCCCCCCCCCC
• InChI: InChI=1S/C37H52O7/c1-7-8-9-10-11-12-13-14-19-40-33-18-17-30(23-31(33)16-15-20-41-35(38)27(2)3)32-21-28(4)34(29(5)22-32)42-24-37(6)25-43-36(39)44-26-37/h17-18,21-23H,2,7-16,19-20,24-26H2,1,3-6H3
• InChIKey: ASJQWDVVITXLHU-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.82
LogP ≤ 5	9.09
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-[2-decoxy-5-[3,5-dimethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[2-decoxy-5-[3,5-dimethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate (CID 139442831) is 3-[2-decoxy-5-[3,5-dimethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate.

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

The canonical SMILES for 3-[2-decoxy-5-[3,5-dimethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2cc(C)c(OCC3(C)COC(=O)OC3)c(C)c2)ccc1OCCCCCCCCCC.

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

The InChIKey is ASJQWDVVITXLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O7/c1-7-8-9-10-11-12-13-14-19-40-33-18-17-30(23-31(33)16-15-20-41-35(38)27(2)3)32-21-28(4)34(29(5)22-32)42-24-37(6)25-43-36(39)44-26-37/h17-18,21-23H,2,7-16,19-20,24-26H2,1,3-6H3.

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

3-[2-decoxy-5-[3,5-dimethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 608.82 g/mol, XLogP of 9.09, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-decoxy-5-[3,5-dimethyl-4-[(5-methyl-2-oxo-1,3-dioxan-5-yl)methoxy]phenyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 139442831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).