bis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid)

C72H124O28 — CID 90891779

IUPACbis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid)
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)CCC(=O)O
InChIInChI=1S/2C17H28O6.2C13H22O6.2C6H12O2/c2*1-4-17(2,3)16(21)23-11-7-10-22-15(20)13-9-6-5-8-12(13)14(18)19;2*1-4-13(2,3)12(17)19-9-5-8-18-11(16)7-6-10(14)15;2*1-4-6(2,3)5(7)8/h2*12-13H,4-11H2,1-3H3,(H,18,19);2*4-9H2,1-3H3,(H,14,15);2*4H2,1-3H3,(H,7,8)
InChIKeyKXYFXNYFSMSNIG-UHFFFAOYSA-N
MW1437.76 g/mol
LogP12.12
Rot. Bonds38

About bis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid)

bis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid) (PubChem CID 90891779) has the molecular formula C72H124O28 and a molecular weight of 1437.76 g/mol. Its IUPAC name is bis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid).

Molecular Properties

Compound Namebis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid)
PubChem CID90891779
Molecular FormulaC72H124O28
Molecular Weight1437.76 g/mol
Exact Mass1436.83
IUPAC Namebis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid)
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)CCC(=O)O
InChIInChI=1S/2C17H28O6.2C13H22O6.2C6H12O2/c2*1-4-17(2,3)16(21)23-11-7-10-22-15(20)13-9-6-5-8-12(13)14(18)19;2*1-4-13(2,3)12(17)19-9-5-8-18-11(16)7-6-10(14)15;2*1-4-6(2,3)5(7)8/h2*12-13H,4-11H2,1-3H3,(H,18,19);2*4-9H2,1-3H3,(H,14,15);2*4H2,1-3H3,(H,7,8)
InChIKeyKXYFXNYFSMSNIG-UHFFFAOYSA-N
XLogP12.12
TPSA434.20 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds38
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001437.76
LogP ≤ 512.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid)?
The IUPAC name of bis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid) (CID 90891779) is bis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid).
What is the SMILES notation for bis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid)?
The canonical SMILES for bis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid) is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCCOC(=O)CCC(=O)O.
What is the InChIKey of bis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid)?
The InChIKey is KXYFXNYFSMSNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H28O6.2C13H22O6.2C6H12O2/c2*1-4-17(2,3)16(21)23-11-7-10-22-15(20)13-9-6-5-8-12(13)14(18)19;2*1-4-13(2,3)12(17)19-9-5-8-18-11(16)7-6-10(14)15;2*1-4-6(2,3)5(7)8/h2*12-13H,4-11H2,1-3H3,(H,18,19);2*4-9H2,1-3H3,(H,14,15);2*4H2,1-3H3,(H,7,8).
What are the key properties of bis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid)?
bis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid) has a molecular weight of 1437.76 g/mol, XLogP of 12.12, 38 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylbutanoic acid);bis(2-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]cyclohexane-1-carboxylic acid);bis(4-[3-(2,2-dimethylbutanoyloxy)propoxy]-4-oxobutanoic acid) is sourced from PubChem (CID 90891779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).