2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate

C38H50O9 — CID 139442910

About 2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate

2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 139442910) has the molecular formula C38H50O9 and a molecular weight of 650.81 g/mol. Its IUPAC name is 2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 139442910
• Molecular Formula: C38H50O9
• Molecular Weight: 650.81 g/mol
• Exact Mass: 650.35
• IUPAC Name: 2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1cc(-c2ccc(CCCCCCC)cc2CCOC(=O)C(=C)C)ccc1OCCOCC1COC(=O)OC1
• InChI: InChI=1S/C38H50O9/c1-6-7-8-9-10-11-29-12-14-34(32(22-29)16-18-44-36(39)27(2)3)31-13-15-35(33(23-31)17-19-45-37(40)28(4)5)43-21-20-42-24-30-25-46-38(41)47-26-30/h12-15,22-23,30H,2,4,6-11,16-21,24-26H2,1,3,5H3
• InChIKey: YXQMBWIKYXINFN-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate (CID 139442910) is 2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc(CCCCCCC)cc2CCOC(=O)C(=C)C)ccc1OCCOCC1COC(=O)OC1.

What is the InChIKey of 2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is YXQMBWIKYXINFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O9/c1-6-7-8-9-10-11-29-12-14-34(32(22-29)16-18-44-36(39)27(2)3)31-13-15-35(33(23-31)17-19-45-37(40)28(4)5)43-21-20-42-24-30-25-46-38(41)47-26-30/h12-15,22-23,30H,2,4,6-11,16-21,24-26H2,1,3,5H3.

What are the key properties of 2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 650.81 g/mol, XLogP of 7.37, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-heptyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethyl]-4-[2-[(2-oxo-1,3-dioxan-5-yl)methoxy]ethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139442910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).