(4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate

C44H64O10 — CID 157457014

About (4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate

(4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate (PubChem CID 157457014) has the molecular formula C44H64O10 and a molecular weight of 752.99 g/mol. Its IUPAC name is (4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate.

Molecular Properties

• Compound Name: (4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate
• PubChem CID: 157457014
• Molecular Formula: C44H64O10
• Molecular Weight: 752.99 g/mol
• Exact Mass: 752.45
• IUPAC Name: (4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate
• SMILES: C=C(C)C(=O)OCCCCCC(=O)OCCCCCCOC1CCC(C)CC1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC(C)=O)cc2)cc1
• InChI: InChI=1S/C23H40O5.C21H24O5/c1-19(2)23(25)28-18-10-6-7-11-22(24)27-17-9-5-4-8-16-26-21-14-12-20(3)13-15-21;1-3-4-5-6-15-24-18-9-7-17(8-10-18)21(23)26-20-13-11-19(12-14-20)25-16(2)22/h20-21H,1,4-18H2,2-3H3;7-14H,3-6,15H2,1-2H3
• InChIKey: BTMCKBXDONTOHT-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.99
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
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-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate?

The IUPAC name of (4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate (CID 157457014) is (4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate.

What is the SMILES notation for (4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate?

The canonical SMILES for (4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate is C=C(C)C(=O)OCCCCCC(=O)OCCCCCCOC1CCC(C)CC1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC(C)=O)cc2)cc1.

What is the InChIKey of (4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate?

The InChIKey is BTMCKBXDONTOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O5.C21H24O5/c1-19(2)23(25)28-18-10-6-7-11-22(24)27-17-9-5-4-8-16-26-21-14-12-20(3)13-15-21;1-3-4-5-6-15-24-18-9-7-17(8-10-18)21(23)26-20-13-11-19(12-14-20)25-16(2)22/h20-21H,1,4-18H2,2-3H3;7-14H,3-6,15H2,1-2H3.

What are the key properties of (4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate?

(4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate has a molecular weight of 752.99 g/mol, XLogP of 10.16, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate is sourced from PubChem (CID 157457014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).