4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate)

C121H252O29 — CID 157406604

About 4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate)

4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate) (PubChem CID 157406604) has the molecular formula C121H252O29 and a molecular weight of 2171.32 g/mol. Its IUPAC name is 4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: 4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate)
• PubChem CID: 157406604
• Molecular Formula: C121H252O29
• Molecular Weight: 2171.32 g/mol
• Exact Mass: 2169.82
• IUPAC Name: 4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate)
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)CC(O)O.CCC(C)(C)C(=O)OC1(C)CCC(=O)O1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1(CC)CC2CCC1C2.CCC(C)(C)C(=O)OC1(CC)CC2CCC1C2.CCC(C)(C)C(=O)OCC1COC(=O)O1.CCC(C)(C)C(=O)OCC1COC(=O)O1.CCC(C)(C)C(=O)OCCO
• InChI: InChI=1S/C18H30O2.2C15H26O2.C11H18O4.2C10H16O5.C10H20O4.C8H16O3.C6H12O2.18CH4/c1-5-17(3,4)16(19)20-18(6-2)11-12-10-15(18)14-9-7-8-13(12)14;2*1-5-14(3,4)13(16)17-15(6-2)10-11-7-8-12(15)9-11;1-5-10(2,3)9(13)15-11(4)7-6-8(12)14-11;2*1-4-10(2,3)8(11)13-5-7-6-14-9(12)15-7;1-5-10(3,4)9(13)14-7(2)6-8(11)12;1-4-8(2,3)7(10)11-6-5-9;1-4-6(2,3)5(7)8;;;;;;;;;;;;;;;;;;/h12-15H,5-11H2,1-4H3;2*11-12H,5-10H2,1-4H3;5-7H2,1-4H3;2*7H,4-6H2,1-3H3;7-8,11-12H,5-6H2,1-4H3;9H,4-6H2,1-3H3;4H2,1-3H3,(H,7,8);18*1H4
• InChIKey: BNUCZXHXSBHTIZ-UHFFFAOYSA-N
• XLogP: 32.43
• TPSA: 405.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2171.32
LogP ≤ 5	32.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate)?

The IUPAC name of 4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate) (CID 157406604) is 4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate).

What is the SMILES notation for 4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate)?

The canonical SMILES for 4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate) is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)CC(O)O.CCC(C)(C)C(=O)OC1(C)CCC(=O)O1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1(CC)CC2CCC1C2.CCC(C)(C)C(=O)OC1(CC)CC2CCC1C2.CCC(C)(C)C(=O)OCC1COC(=O)O1.CCC(C)(C)C(=O)OCC1COC(=O)O1.CCC(C)(C)C(=O)OCCO.

What is the InChIKey of 4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate)?

The InChIKey is BNUCZXHXSBHTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.2C15H26O2.C11H18O4.2C10H16O5.C10H20O4.C8H16O3.C6H12O2.18CH4/c1-5-17(3,4)16(19)20-18(6-2)11-12-10-15(18)14-9-7-8-13(12)14;2*1-5-14(3,4)13(16)17-15(6-2)10-11-7-8-12(15)9-11;1-5-10(2,3)9(13)15-11(4)7-6-8(12)14-11;2*1-4-10(2,3)8(11)13-5-7-6-14-9(12)15-7;1-5-10(3,4)9(13)14-7(2)6-8(11)12;1-4-8(2,3)7(10)11-6-5-9;1-4-6(2,3)5(7)8;;;;;;;;;;;;;;;;;;/h12-15H,5-11H2,1-4H3;2*11-12H,5-10H2,1-4H3;5-7H2,1-4H3;2*7H,4-6H2,1-3H3;7-8,11-12H,5-6H2,1-4H3;9H,4-6H2,1-3H3;4H2,1-3H3,(H,7,8);18*1H4.

What are the key properties of 4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate)?

4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate) has a molecular weight of 2171.32 g/mol, XLogP of 32.43, 34 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dihydroxybutan-2-yl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;bis((2-ethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate);(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;bis((2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 157406604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).