(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate

C40H64O9 — CID 163726012

About (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate

(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate (PubChem CID 163726012) has the molecular formula C40H64O9 and a molecular weight of 688.94 g/mol. Its IUPAC name is (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
• PubChem CID: 163726012
• Molecular Formula: C40H64O9
• Molecular Weight: 688.94 g/mol
• Exact Mass: 688.46
• IUPAC Name: (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(CC(CO)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1
• InChI: InChI=1S/C17H28O3.C12H16O3.C11H20O3/c1-4-15(2,3)14(19)20-17-8-12-5-13(9-17)7-16(6-12,10-17)11-18;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-9(3)10(12)14-8-11(5-2)6-13-7-11/h12-13,18H,4-11H2,1-3H3;5-8,13H,4H2,1-3H3;9H,4-8H2,1-3H3
• InChIKey: KVQDVFHPWAHBOB-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.94
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?

The IUPAC name of (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate (CID 163726012) is (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate.

What is the SMILES notation for (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?

The canonical SMILES for (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(CO)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1.

What is the InChIKey of (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?

The InChIKey is KVQDVFHPWAHBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3.C12H16O3.C11H20O3/c1-4-15(2,3)14(19)20-17-8-12-5-13(9-17)7-16(6-12,10-17)11-18;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-9(3)10(12)14-8-11(5-2)6-13-7-11/h12-13,18H,4-11H2,1-3H3;5-8,13H,4H2,1-3H3;9H,4-8H2,1-3H3.

What are the key properties of (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?

(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate has a molecular weight of 688.94 g/mol, XLogP of 8.03, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[3-(hydroxymethyl)-1-adamantyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 163726012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).