benzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate

C133H220NO41P — CID 160941856

IUPACbenzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC(O)CO.CCC(C)(C)C(=O)OCCCCc1ccc(C(=O)O)cc1.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOCCOC(=O)c1ccccc1.CCC(C)(C)C(=O)OCCOCCOCCOCCOC.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)(C)C(=O)OCCn1c2ccccc2c(=O)c2ccccc21.CCC(C)(C)C(=O)OCc1ccccc1.CCOCCOCCOC(=O)C(C)(C)CC
InChIInChI=1S/C21H23NO3.C17H24O5.C17H24O4.C15H30O6.C13H18O2.C12H24O4.C9H18O4.C8H17O6P.C8H16O3.C7H14O2.C6H12O2/c1-4-21(2,3)20(24)25-14-13-22-17-11-7-5-9-15(17)19(23)16-10-6-8-12-18(16)22;1-4-17(2,3)16(19)22-13-11-20-10-12-21-15(18)14-8-6-5-7-9-14;1-4-17(2,3)16(20)21-12-6-5-7-13-8-10-14(11-9-13)15(18)19;1-5-15(2,3)14(16)21-13-12-20-11-10-19-9-8-18-7-6-17-4;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-5-12(3,4)11(13)16-10-9-15-8-7-14-6-2;1-4-9(2,3)8(12)13-6-7(11)5-10;1-4-8(2,3)7(9)13-5-6-14-15(10,11)12;1-4-8(2,3)7(10)11-6-5-9;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h5-12H,4,13-14H2,1-3H3;5-9H,4,10-13H2,1-3H3;8-11H,4-7,12H2,1-3H3,(H,18,19);5-13H2,1-4H3;5-9H,4,10H2,1-3H3;5-10H2,1-4H3;7,10-11H,4-6H2,1-3H3;4-6H2,1-3H3,(H2,10,11,12);9H,4-6H2,1-3H3;5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeySUPNDNZNIQJLDC-UHFFFAOYSA-N
MW2520.16 g/mol
LogP22.96
Rot. Bonds68

About benzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate

benzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate (PubChem CID 160941856) has the molecular formula C133H220NO41P and a molecular weight of 2520.16 g/mol. Its IUPAC name is benzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate
PubChem CID160941856
Molecular FormulaC133H220NO41P
Molecular Weight2520.16 g/mol
Exact Mass2518.49
IUPAC Namebenzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC(O)CO.CCC(C)(C)C(=O)OCCCCc1ccc(C(=O)O)cc1.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOCCOC(=O)c1ccccc1.CCC(C)(C)C(=O)OCCOCCOCCOCCOC.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)(C)C(=O)OCCn1c2ccccc2c(=O)c2ccccc21.CCC(C)(C)C(=O)OCc1ccccc1.CCOCCOCCOC(=O)C(C)(C)CC
InChIInChI=1S/C21H23NO3.C17H24O5.C17H24O4.C15H30O6.C13H18O2.C12H24O4.C9H18O4.C8H17O6P.C8H16O3.C7H14O2.C6H12O2/c1-4-21(2,3)20(24)25-14-13-22-17-11-7-5-9-15(17)19(23)16-10-6-8-12-18(16)22;1-4-17(2,3)16(19)22-13-11-20-10-12-21-15(18)14-8-6-5-7-9-14;1-4-17(2,3)16(20)21-12-6-5-7-13-8-10-14(11-9-13)15(18)19;1-5-15(2,3)14(16)21-13-12-20-11-10-19-9-8-18-7-6-17-4;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-5-12(3,4)11(13)16-10-9-15-8-7-14-6-2;1-4-9(2,3)8(12)13-6-7(11)5-10;1-4-8(2,3)7(9)13-5-6-14-15(10,11)12;1-4-8(2,3)7(10)11-6-5-9;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h5-12H,4,13-14H2,1-3H3;5-9H,4,10-13H2,1-3H3;8-11H,4-7,12H2,1-3H3,(H,18,19);5-13H2,1-4H3;5-9H,4,10H2,1-3H3;5-10H2,1-4H3;7,10-11H,4-6H2,1-3H3;4-6H2,1-3H3,(H2,10,11,12);9H,4-6H2,1-3H3;5H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeySUPNDNZNIQJLDC-UHFFFAOYSA-N
XLogP22.96
TPSA577.96 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds68
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002520.16
LogP ≤ 522.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze benzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate?
The IUPAC name of benzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate (CID 160941856) is benzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for benzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for benzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC(O)CO.CCC(C)(C)C(=O)OCCCCc1ccc(C(=O)O)cc1.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOCCOC(=O)c1ccccc1.CCC(C)(C)C(=O)OCCOCCOCCOCCOC.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)(C)C(=O)OCCn1c2ccccc2c(=O)c2ccccc21.CCC(C)(C)C(=O)OCc1ccccc1.CCOCCOCCOC(=O)C(C)(C)CC.
What is the InChIKey of benzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate?
The InChIKey is SUPNDNZNIQJLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3.C17H24O5.C17H24O4.C15H30O6.C13H18O2.C12H24O4.C9H18O4.C8H17O6P.C8H16O3.C7H14O2.C6H12O2/c1-4-21(2,3)20(24)25-14-13-22-17-11-7-5-9-15(17)19(23)16-10-6-8-12-18(16)22;1-4-17(2,3)16(19)22-13-11-20-10-12-21-15(18)14-8-6-5-7-9-14;1-4-17(2,3)16(20)21-12-6-5-7-13-8-10-14(11-9-13)15(18)19;1-5-15(2,3)14(16)21-13-12-20-11-10-19-9-8-18-7-6-17-4;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;1-5-12(3,4)11(13)16-10-9-15-8-7-14-6-2;1-4-9(2,3)8(12)13-6-7(11)5-10;1-4-8(2,3)7(9)13-5-6-14-15(10,11)12;1-4-8(2,3)7(10)11-6-5-9;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8/h5-12H,4,13-14H2,1-3H3;5-9H,4,10-13H2,1-3H3;8-11H,4-7,12H2,1-3H3,(H,18,19);5-13H2,1-4H3;5-9H,4,10H2,1-3H3;5-10H2,1-4H3;7,10-11H,4-6H2,1-3H3;4-6H2,1-3H3,(H2,10,11,12);9H,4-6H2,1-3H3;5H2,1-4H3;4H2,1-3H3,(H,7,8).
What are the key properties of benzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate?
benzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate has a molecular weight of 2520.16 g/mol, XLogP of 22.96, 68 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethylbutanoate;2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;4-[4-(2,2-dimethylbutanoyloxy)butyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethyl benzoate;2-(2-ethoxyethoxy)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(9-oxoacridin-10-yl)ethyl 2,2-dimethylbutanoate;2-phosphonooxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 160941856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).