1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate

C₄₀H₄₆O₁₀ — CID 154624885

About 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate

1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate (PubChem CID 154624885) has the molecular formula C₄₀H₄₆O₁₀ and a molecular weight of 686.80 g/mol. Its IUPAC name is 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate.

Molecular Properties

• Compound Name: 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate
• PubChem CID: 154624885
• Molecular Formula: C₄₀H₄₆O₁₀
• Molecular Weight: 686.80 g/mol
• Exact Mass: 686.31
• IUPAC Name: 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate
• SMILES: C=CC(=O)OCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)C(=C)CC(=O)OC)cc3)cc2CC)cc1
• InChI: InChI=1S/C40H46O10/c1-5-30-28-32(15-22-36(30)40(44)50-35-20-18-34(19-21-35)47-24-11-12-25-48-37(41)6-2)31-13-16-33(17-14-31)46-23-9-7-8-10-26-49-39(43)29(3)27-38(42)45-4/h6,13-22,28H,2-3,5,7-12,23-27H2,1,4H3
• InChIKey: KZMYDFGAKUPETC-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.80
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate?

The IUPAC name of 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate (CID 154624885) is 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate.

What is the SMILES notation for 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate?

The canonical SMILES for 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate is C=CC(=O)OCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCOC(=O)C(=C)CC(=O)OC)cc3)cc2CC)cc1.

What is the InChIKey of 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate?

The InChIKey is KZMYDFGAKUPETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O10/c1-5-30-28-32(15-22-36(30)40(44)50-35-20-18-34(19-21-35)47-24-11-12-25-48-37(41)6-2)31-13-16-33(17-14-31)46-23-9-7-8-10-26-49-39(43)29(3)27-38(42)45-4/h6,13-22,28H,2-3,5,7-12,23-27H2,1,4H3.

What are the key properties of 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate?

1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate has a molecular weight of 686.80 g/mol, XLogP of 7.63, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[6-[4-[3-ethyl-4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenyl]phenoxy]hexyl] 4-O-methyl 2-methylidenebutanedioate is sourced from PubChem (CID 154624885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154624885 — identifiers, structure, computed properties (public domain)

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