2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid

C48H73NO19 — CID 91127874

IUPAC2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid
SMILESCCC(C)(C)C(=O)NCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C17H20O8.C16H27NO5.C15H26O6/c1-4-17(2,3)16(23)25-8-7-24-15(22)12-9-10(13(18)19)5-6-11(12)14(20)21;1-4-16(2,3)15(21)17-9-10-22-14(20)12-8-6-5-7-11(12)13(18)19;1-6-14(2,3)13(19)21-10-9-20-11(16)7-8-15(4,5)12(17)18/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H,20,21);11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19);6-10H2,1-5H3,(H,17,18)
InChIKeyBGHBJLXBZJAFOZ-UHFFFAOYSA-N
MW968.10 g/mol
LogP6.59
Rot. Bonds24

About 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid

2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid (PubChem CID 91127874) has the molecular formula C48H73NO19 and a molecular weight of 968.10 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid
PubChem CID91127874
Molecular FormulaC48H73NO19
Molecular Weight968.10 g/mol
Exact Mass967.48
IUPAC Name2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid
SMILESCCC(C)(C)C(=O)NCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C17H20O8.C16H27NO5.C15H26O6/c1-4-17(2,3)16(23)25-8-7-24-15(22)12-9-10(13(18)19)5-6-11(12)14(20)21;1-4-16(2,3)15(21)17-9-10-22-14(20)12-8-6-5-7-11(12)13(18)19;1-6-14(2,3)13(19)21-10-9-20-11(16)7-8-15(4,5)12(17)18/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H,20,21);11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19);6-10H2,1-5H3,(H,17,18)
InChIKeyBGHBJLXBZJAFOZ-UHFFFAOYSA-N
XLogP6.59
TPSA309.80 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.10
LogP ≤ 56.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid (CID 91127874) is 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid is CCC(C)(C)C(=O)NCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid?
The InChIKey is BGHBJLXBZJAFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O8.C16H27NO5.C15H26O6/c1-4-17(2,3)16(23)25-8-7-24-15(22)12-9-10(13(18)19)5-6-11(12)14(20)21;1-4-16(2,3)15(21)17-9-10-22-14(20)12-8-6-5-7-11(12)13(18)19;1-6-14(2,3)13(19)21-10-9-20-11(16)7-8-15(4,5)12(17)18/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H,20,21);11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19);6-10H2,1-5H3,(H,17,18).
What are the key properties of 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid?
2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid has a molecular weight of 968.10 g/mol, XLogP of 6.59, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]terephthalic acid;5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 91127874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).