butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

C95H188O18 — CID 162040778

About butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 162040778) has the molecular formula C95H188O18 and a molecular weight of 1618.53 g/mol. Its IUPAC name is butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
• PubChem CID: 162040778
• Molecular Formula: C95H188O18
• Molecular Weight: 1618.53 g/mol
• Exact Mass: 1617.38
• IUPAC Name: butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC1COC(=O)O1.CCCCOC(=O)C(C)(C)CC
• InChI: InChI=1S/C19H32O2.C16H26O3.C14H20O4.C14H26O2.C10H16O5.C10H20O2.12CH4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-10(2,3)8(11)13-5-7-6-14-9(12)15-7;1-5-7-8-12-9(11)10(3,4)6-2;;;;;;;;;;;;/h12-16H,6-11H2,1-5H3;11-12,18H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;11H,6-10H2,1-5H3;7H,4-6H2,1-3H3;5-8H2,1-4H3;12*1H4
• InChIKey: YXGCNVDWLCPRNC-UHFFFAOYSA-N
• XLogP: 25.62
• TPSA: 239.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1618.53
LogP ≤ 5	25.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The IUPAC name of butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (CID 162040778) is butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

What is the SMILES notation for butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The canonical SMILES for butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCC1COC(=O)O1.CCCCOC(=O)C(C)(C)CC.

What is the InChIKey of butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

The InChIKey is YXGCNVDWLCPRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C16H26O3.C14H20O4.C14H26O2.C10H16O5.C10H20O2.12CH4/c1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-10(2,3)8(11)13-5-7-6-14-9(12)15-7;1-5-7-8-12-9(11)10(3,4)6-2;;;;;;;;;;;;/h12-16H,6-11H2,1-5H3;11-12,18H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;11H,6-10H2,1-5H3;7H,4-6H2,1-3H3;5-8H2,1-4H3;12*1H4.

What are the key properties of butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?

butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 1618.53 g/mol, XLogP of 25.62, 23 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162040778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).