butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate

C83H140O28 — CID 160720060

IUPACbutyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OC.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)Oc1ccc(C(=O)OC)cc1.CCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C17H28O6.C16H26O6.C14H18O4.C12H20O6.C10H20O2.2C7H14O2/c1-5-17(2,3)16(20)23-11-10-22-15(19)13-9-7-6-8-12(13)14(18)21-4;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-5-14(2,3)13(16)18-11-8-6-10(7-9-11)12(15)17-4;1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14;1-5-7-8-12-9(11)10(3,4)6-2;2*1-5-7(2,3)6(8)9-4/h12-13H,5-11H2,1-4H3;11-12H,4-10H2,1-3H3,(H,17,18);6-9H,5H2,1-4H3;4-8H2,1-3H3,(H,13,14);5-8H2,1-4H3;2*5H2,1-4H3
InChIKeyRSZGSBWDOKHKPS-UHFFFAOYSA-N
MW1586.00 g/mol
LogP15.03
Rot. Bonds35

About butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate

butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate (PubChem CID 160720060) has the molecular formula C83H140O28 and a molecular weight of 1586.00 g/mol. Its IUPAC name is butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate.

Molecular Properties

Compound Namebutyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate
PubChem CID160720060
Molecular FormulaC83H140O28
Molecular Weight1586.00 g/mol
Exact Mass1584.95
IUPAC Namebutyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OC.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)Oc1ccc(C(=O)OC)cc1.CCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C17H28O6.C16H26O6.C14H18O4.C12H20O6.C10H20O2.2C7H14O2/c1-5-17(2,3)16(20)23-11-10-22-15(19)13-9-7-6-8-12(13)14(18)21-4;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-5-14(2,3)13(16)18-11-8-6-10(7-9-11)12(15)17-4;1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14;1-5-7-8-12-9(11)10(3,4)6-2;2*1-5-7(2,3)6(8)9-4/h12-13H,5-11H2,1-4H3;11-12H,4-10H2,1-3H3,(H,17,18);6-9H,5H2,1-4H3;4-8H2,1-3H3,(H,13,14);5-8H2,1-4H3;2*5H2,1-4H3
InChIKeyRSZGSBWDOKHKPS-UHFFFAOYSA-N
XLogP15.03
TPSA390.20 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds35
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001586.00
LogP ≤ 515.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate with MolForge

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Related Compounds

bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 161373038
12-(2,2-dimethylbutanoylamino)dodecanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;4-[4-(2-methylbutanoyloxy)butoxy]benzoic acid;2-[2-(2-methylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2-methylbutanoyloxy)ethoxy]-4-oxobutanoic acid;6-(2-methylbutanoyloxy)hexanoic acid;3-(2-methylbutanoyloxy)propanoic acid
CID 160900008
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;2-ethylhexyl 6-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethylcarbamoyloxy]hexanoate;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate)
CID 161273822
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid
CID 58511795
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid
CID 91280779
1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate
CID 91722003
butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid
CID 91069379
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate
CID 91721746
bis(2-butoxycarbonylcyclohexane-1-carboxylic acid);bis(hydroxy(trimethyl)silane);titanium
CID 155635723

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate?
The IUPAC name of butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate (CID 160720060) is butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate.
What is the SMILES notation for butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate?
The canonical SMILES for butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)OC.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)Oc1ccc(C(=O)OC)cc1.CCCCOC(=O)C(C)(C)CC.
What is the InChIKey of butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate?
The InChIKey is RSZGSBWDOKHKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6.C16H26O6.C14H18O4.C12H20O6.C10H20O2.2C7H14O2/c1-5-17(2,3)16(20)23-11-10-22-15(19)13-9-7-6-8-12(13)14(18)21-4;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-5-14(2,3)13(16)18-11-8-6-10(7-9-11)12(15)17-4;1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14;1-5-7-8-12-9(11)10(3,4)6-2;2*1-5-7(2,3)6(8)9-4/h12-13H,5-11H2,1-4H3;11-12H,4-10H2,1-3H3,(H,17,18);6-9H,5H2,1-4H3;4-8H2,1-3H3,(H,13,14);5-8H2,1-4H3;2*5H2,1-4H3.
What are the key properties of butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate?
butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate has a molecular weight of 1586.00 g/mol, XLogP of 15.03, 35 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl cyclohexane-1,2-dicarboxylate;bis(methyl 2,2-dimethylbutanoate);methyl 4-(2,2-dimethylbutanoyloxy)benzoate is sourced from PubChem (CID 160720060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).