2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate

C95H151N2O22P — CID 158232026

IUPAC2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate
SMILESC=CCOC(=O)C(C)(C)CC.CC1C(=O)N(c2ccccc2)C(=O)C1C.CC1C(=O)N(c2ccccc2)C(=O)C1C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCC(O)CO.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCP.CCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1
InChIInChI=1S/2C12H13NO2.C12H20O6.2C11H16.C9H18O4.C9H16O2.C7H15O2P.2C6H12O2/c2*1-8-9(2)12(15)13(11(8)14)10-6-4-3-5-7-10;1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14;2*1-4-11(2,3)10-8-6-5-7-9-10;1-4-9(2,3)8(12)13-6-7(11)5-10;1-5-7-11-8(10)9(3,4)6-2;1-4-7(2,3)6(8)9-5-10;2*1-4-6(2,3)5(7)8/h2*3-9H,1-2H3;4-8H2,1-3H3,(H,13,14);2*5-9H,4H2,1-3H3;7,10-11H,4-6H2,1-3H3;5H,1,6-7H2,2-4H3;4-5,10H2,1-3H3;2*4H2,1-3H3,(H,7,8)
InChIKeyGEMMJGYMFNXAMC-UHFFFAOYSA-N
MW1704.22 g/mol
LogP19.07
Rot. Bonds30

About 2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate

2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate (PubChem CID 158232026) has the molecular formula C95H151N2O22P and a molecular weight of 1704.22 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate
PubChem CID158232026
Molecular FormulaC95H151N2O22P
Molecular Weight1704.22 g/mol
Exact Mass1703.05
IUPAC Name2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate
SMILESC=CCOC(=O)C(C)(C)CC.CC1C(=O)N(c2ccccc2)C(=O)C1C.CC1C(=O)N(c2ccccc2)C(=O)C1C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCC(O)CO.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCP.CCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1
InChIInChI=1S/2C12H13NO2.C12H20O6.2C11H16.C9H18O4.C9H16O2.C7H15O2P.2C6H12O2/c2*1-8-9(2)12(15)13(11(8)14)10-6-4-3-5-7-10;1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14;2*1-4-11(2,3)10-8-6-5-7-9-10;1-4-9(2,3)8(12)13-6-7(11)5-10;1-5-7-11-8(10)9(3,4)6-2;1-4-7(2,3)6(8)9-5-10;2*1-4-6(2,3)5(7)8/h2*3-9H,1-2H3;4-8H2,1-3H3,(H,13,14);2*5-9H,4H2,1-3H3;7,10-11H,4-6H2,1-3H3;5H,1,6-7H2,2-4H3;4-5,10H2,1-3H3;2*4H2,1-3H3,(H,7,8)
InChIKeyGEMMJGYMFNXAMC-UHFFFAOYSA-N
XLogP19.07
TPSA358.62 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001704.22
LogP ≤ 519.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate?
The IUPAC name of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate (CID 158232026) is 2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate is C=CCOC(=O)C(C)(C)CC.CC1C(=O)N(c2ccccc2)C(=O)C1C.CC1C(=O)N(c2ccccc2)C(=O)C1C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCC(O)CO.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCP.CCC(C)(C)c1ccccc1.CCC(C)(C)c1ccccc1.
What is the InChIKey of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate?
The InChIKey is GEMMJGYMFNXAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13NO2.C12H20O6.2C11H16.C9H18O4.C9H16O2.C7H15O2P.2C6H12O2/c2*1-8-9(2)12(15)13(11(8)14)10-6-4-3-5-7-10;1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14;2*1-4-11(2,3)10-8-6-5-7-9-10;1-4-9(2,3)8(12)13-6-7(11)5-10;1-5-7-11-8(10)9(3,4)6-2;1-4-7(2,3)6(8)9-5-10;2*1-4-6(2,3)5(7)8/h2*3-9H,1-2H3;4-8H2,1-3H3,(H,13,14);2*5-9H,4H2,1-3H3;7,10-11H,4-6H2,1-3H3;5H,1,6-7H2,2-4H3;4-5,10H2,1-3H3;2*4H2,1-3H3,(H,7,8).
What are the key properties of 2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate?
2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate has a molecular weight of 1704.22 g/mol, XLogP of 19.07, 30 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;bis(3,4-dimethyl-1-phenylpyrrolidine-2,5-dione);bis(2-methylbutan-2-ylbenzene);phosphanylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158232026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).