1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate

C₄₁H₆₈O₅ — CID 154640836

About 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate

1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate (PubChem CID 154640836) has the molecular formula C₄₁H₆₈O₅ and a molecular weight of 640.99 g/mol. Its IUPAC name is 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate.

Molecular Properties

• Compound Name: 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate
• PubChem CID: 154640836
• Molecular Formula: C₄₁H₆₈O₅
• Molecular Weight: 640.99 g/mol
• Exact Mass: 640.51
• IUPAC Name: 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate
• SMILES: C=C(C(=C)C(=O)OC(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1)C(=O)OCCC1CO1
• InChI: InChI=1S/C41H68O5/c1-33(39(42)44-31-30-38-32-45-38)34(2)40(43)46-41(35-24-18-12-6-3-7-13-19-25-35,36-26-20-14-8-4-9-15-21-27-36)37-28-22-16-10-5-11-17-23-29-37/h35-38H,1-32H2
• InChIKey: KLKNQJMPPFPQOZ-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 65.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.99
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate?

The IUPAC name of 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate (CID 154640836) is 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate.

What is the SMILES notation for 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate?

The canonical SMILES for 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate is C=C(C(=C)C(=O)OC(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1)C(=O)OCCC1CO1.

What is the InChIKey of 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate?

The InChIKey is KLKNQJMPPFPQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68O5/c1-33(39(42)44-31-30-38-32-45-38)34(2)40(43)46-41(35-24-18-12-6-3-7-13-19-25-35,36-26-20-14-8-4-9-15-21-27-36)37-28-22-16-10-5-11-17-23-29-37/h35-38H,1-32H2.

What are the key properties of 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate?

1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate has a molecular weight of 640.99 g/mol, XLogP of 11.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-(oxiran-2-yl)ethyl] 4-O-[tri(cyclodecyl)methyl] 2,3-dimethylidenebutanedioate is sourced from PubChem (CID 154640836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154640836 — identifiers, structure, computed properties (public domain)

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