[4-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate

C32H36O10 — CID 145264846

About [4-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate

[4-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate (PubChem CID 145264846) has the molecular formula C32H36O10 and a molecular weight of 580.63 g/mol. Its IUPAC name is [4-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate.

Molecular Properties

• Compound Name: [4-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate
• PubChem CID: 145264846
• Molecular Formula: C32H36O10
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.23
• IUPAC Name: [4-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate
• SMILES: C=CC(=O)OCCCO.CCC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3=CCC=C3)cc2C)cc1
• InChI: InChI=1S/C26H26O7.C6H10O3/c1-3-24(27)31-16-6-15-30-21-11-9-20(10-12-21)26(29)33-23-14-13-22(17-18(23)2)32-25(28)19-7-4-5-8-19;1-2-6(8)9-5-3-4-7/h4,7-14,17H,3,5-6,15-16H2,1-2H3;2,7H,1,3-5H2
• InChIKey: TZRHYGLUDGTMTE-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate?

The IUPAC name of [4-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate (CID 145264846) is [4-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate.

What is the SMILES notation for [4-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate?

The canonical SMILES for [4-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate is C=CC(=O)OCCCO.CCC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3=CCC=C3)cc2C)cc1.

What is the InChIKey of [4-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate?

The InChIKey is TZRHYGLUDGTMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O7.C6H10O3/c1-3-24(27)31-16-6-15-30-21-11-9-20(10-12-21)26(29)33-23-14-13-22(17-18(23)2)32-25(28)19-7-4-5-8-19;1-2-6(8)9-5-3-4-7/h4,7-14,17H,3,5-6,15-16H2,1-2H3;2,7H,1,3-5H2.

What are the key properties of [4-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate?

[4-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate has a molecular weight of 580.63 g/mol, XLogP of 4.83, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclopenta-1,4-diene-1-carbonyloxy)-2-methylphenyl] 4-(3-propanoyloxypropoxy)benzoate;3-hydroxypropyl prop-2-enoate is sourced from PubChem (CID 145264846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).