2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

C38H54O8 — CID 134245675

About 2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134245675) has the molecular formula C38H54O8 and a molecular weight of 638.84 g/mol. Its IUPAC name is 2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 134245675
• Molecular Formula: C38H54O8
• Molecular Weight: 638.84 g/mol
• Exact Mass: 638.38
• IUPAC Name: 2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(CO)C(=O)OCCOc1cc(CCCCCCC)cc(-c2cc(OCCOC(=O)C(=C)CO)ccc2CCCCCCC)c1
• InChI: InChI=1S/C38H54O8/c1-5-7-9-11-13-15-31-23-33(25-35(24-31)44-20-22-46-38(42)30(4)28-40)36-26-34(43-19-21-45-37(41)29(3)27-39)18-17-32(36)16-14-12-10-8-6-2/h17-18,23-26,39-40H,3-16,19-22,27-28H2,1-2H3
• InChIKey: CDWOIVXUZKJQSG-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.84
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of 2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 134245675) is 2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for 2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for 2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCOc1cc(CCCCCCC)cc(-c2cc(OCCOC(=O)C(=C)CO)ccc2CCCCCCC)c1.

What is the InChIKey of 2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is CDWOIVXUZKJQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O8/c1-5-7-9-11-13-15-31-23-33(25-35(24-31)44-20-22-46-38(42)30(4)28-40)36-26-34(43-19-21-45-37(41)29(3)27-39)18-17-32(36)16-14-12-10-8-6-2/h17-18,23-26,39-40H,3-16,19-22,27-28H2,1-2H3.

What are the key properties of 2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate?

2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 638.84 g/mol, XLogP of 7.32, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134245675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).