4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate

C42H48O10 — CID 154625178

About 4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate

4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate (PubChem CID 154625178) has the molecular formula C42H48O10 and a molecular weight of 712.84 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate.

Molecular Properties

• Compound Name: 4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate
• PubChem CID: 154625178
• Molecular Formula: C42H48O10
• Molecular Weight: 712.84 g/mol
• Exact Mass: 712.32
• IUPAC Name: 4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate
• SMILES: C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCOC(=O)C(=C)CC(=O)OC4CCCCC4)cc3)cc2)cc1
• InChI: InChI=1S/C42H48O10/c1-3-39(43)49-29-11-28-48-36-22-18-34(19-23-36)42(46)52-38-24-16-33(17-25-38)32-14-20-35(21-15-32)47-26-9-4-5-10-27-50-41(45)31(2)30-40(44)51-37-12-7-6-8-13-37/h3,14-25,37H,1-2,4-13,26-30H2
• InChIKey: UVDVNYRCJIJONY-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.84
LogP ≤ 5	8.38
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 4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate?

The IUPAC name of 4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate (CID 154625178) is 4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate.

What is the SMILES notation for 4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate?

The canonical SMILES for 4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCCCOC(=O)C(=C)CC(=O)OC4CCCCC4)cc3)cc2)cc1.

What is the InChIKey of 4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate?

The InChIKey is UVDVNYRCJIJONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O10/c1-3-39(43)49-29-11-28-48-36-22-18-34(19-23-36)42(46)52-38-24-16-33(17-25-38)32-14-20-35(21-15-32)47-26-9-4-5-10-27-50-41(45)31(2)30-40(44)51-37-12-7-6-8-13-37/h3,14-25,37H,1-2,4-13,26-30H2.

What are the key properties of 4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate?

4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate has a molecular weight of 712.84 g/mol, XLogP of 8.38, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154625178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).