2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate)

C108H184O27 — CID 158855388

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate)

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate) (PubChem CID 158855388) has the molecular formula C108H184O27 and a molecular weight of 1914.63 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate)
• PubChem CID: 158855388
• Molecular Formula: C108H184O27
• Molecular Weight: 1914.63 g/mol
• Exact Mass: 1913.30
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate)
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.CCC(C)(C)C(=O)OC1CCCC(=O)OC1(C)CC.CCC(C)(C)C(=O)OC1CCCC(C)(C)OC1=O.CCC1(C)CCCC(OC(=O)C(C)(C)CC)C(=O)O1.CCC1(C)CCCC(OC(=O)C(C)(C)CC)C(=O)O1
• InChI: InChI=1S/C19H32O2.C15H22O7.3C15H26O4.C15H28O2.C14H24O4/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-6-14(2,3)13(17)20-9-7-8(18-11(9)16)10-12(19-7)22-15(4,5)21-10;2*1-6-14(3,4)13(17)18-11-9-8-10-15(5,7-2)19-12(11)16;1-6-14(3,4)13(17)18-11-9-8-10-12(16)19-15(11,5)7-2;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-13(2,3)12(16)17-10-8-7-9-14(4,5)18-11(10)15/h13-15H,6-12H2,1-5H3;7-10,12H,6H2,1-5H3;3*11H,6-10H2,1-5H3;12H,6-11H2,1-5H3;10H,6-9H2,1-5H3
• InChIKey: IZZDRCFJCIVFFA-UHFFFAOYSA-N
• XLogP: 22.95
• TPSA: 343.29 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1914.63
LogP ≤ 5	22.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate)?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate) (CID 158855388) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate).

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate)?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate) is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC1C(=O)OC2C3OC(C)(C)OC3OC12.CCC(C)(C)C(=O)OC1CCCC(=O)OC1(C)CC.CCC(C)(C)C(=O)OC1CCCC(C)(C)OC1=O.CCC1(C)CCCC(OC(=O)C(C)(C)CC)C(=O)O1.CCC1(C)CCCC(OC(=O)C(C)(C)CC)C(=O)O1.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate)?

The InChIKey is IZZDRCFJCIVFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C15H22O7.3C15H26O4.C15H28O2.C14H24O4/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-6-14(2,3)13(17)20-9-7-8(18-11(9)16)10-12(19-7)22-15(4,5)21-10;2*1-6-14(3,4)13(17)18-11-9-8-10-15(5,7-2)19-12(11)16;1-6-14(3,4)13(17)18-11-9-8-10-12(16)19-15(11,5)7-2;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-13(2,3)12(16)17-10-8-7-9-14(4,5)18-11(10)15/h13-15H,6-12H2,1-5H3;7-10,12H,6H2,1-5H3;3*11H,6-10H2,1-5H3;12H,6-11H2,1-5H3;10H,6-9H2,1-5H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate)?

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate) has a molecular weight of 1914.63 g/mol, XLogP of 22.95, 26 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(7,7-dimethyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate;(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;(2-ethyl-2-methyl-7-oxooxepan-3-yl) 2,2-dimethylbutanoate;bis((7-ethyl-7-methyl-2-oxooxepan-3-yl) 2,2-dimethylbutanoate) is sourced from PubChem (CID 158855388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).