ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol

C46H70O13 — CID 159476608

About ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol

ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol (PubChem CID 159476608) has the molecular formula C46H70O13 and a molecular weight of 831.05 g/mol. Its IUPAC name is ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol.

Molecular Properties

• Compound Name: ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol
• PubChem CID: 159476608
• Molecular Formula: C46H70O13
• Molecular Weight: 831.05 g/mol
• Exact Mass: 830.48
• IUPAC Name: ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol
• SMILES: CCC(C)CC(CCO)c1ccccc1.CCOC(=O)C(C)(COC(C)=O)COC(=O)OCCC(CC(C)CC)c1ccccc1.CCOC(=O)C1(C)COC(=O)OC1
• InChI: InChI=1S/C24H36O7.C14H22O.C8H12O5/c1-6-18(3)15-21(20-11-9-8-10-12-20)13-14-29-23(27)31-17-24(5,16-30-19(4)25)22(26)28-7-2;1-3-12(2)11-14(9-10-15)13-7-5-4-6-8-13;1-3-11-6(9)8(2)4-12-7(10)13-5-8/h8-12,18,21H,6-7,13-17H2,1-5H3;4-8,12,14-15H,3,9-11H2,1-2H3;3-5H2,1-2H3
• InChIKey: LWLQAPMPBKDMBU-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 170.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.05
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol?

The IUPAC name of ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol (CID 159476608) is ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol.

What is the SMILES notation for ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol?

The canonical SMILES for ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol is CCC(C)CC(CCO)c1ccccc1.CCOC(=O)C(C)(COC(C)=O)COC(=O)OCCC(CC(C)CC)c1ccccc1.CCOC(=O)C1(C)COC(=O)OC1.

What is the InChIKey of ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol?

The InChIKey is LWLQAPMPBKDMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O7.C14H22O.C8H12O5/c1-6-18(3)15-21(20-11-9-8-10-12-20)13-14-29-23(27)31-17-24(5,16-30-19(4)25)22(26)28-7-2;1-3-12(2)11-14(9-10-15)13-7-5-4-6-8-13;1-3-11-6(9)8(2)4-12-7(10)13-5-8/h8-12,18,21H,6-7,13-17H2,1-5H3;4-8,12,14-15H,3,9-11H2,1-2H3;3-5H2,1-2H3.

What are the key properties of ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol?

ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol has a molecular weight of 831.05 g/mol, XLogP of 9.19, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(acetyloxymethyl)-2-methyl-3-(5-methyl-3-phenylheptoxy)carbonyloxypropanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-3-phenylheptan-1-ol is sourced from PubChem (CID 159476608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).