2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate

C49H94N2O16 — CID 158819478

IUPAC2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)NCCO.CCC(C)(C)C(=O)NCO.CCC(C)(C)C(=O)OCC(C)O.CCC(C)(C)C(=O)OCCCO.CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C16H26O6.2C9H18O3.C8H17NO2.C7H15NO2/c1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-5-9(3,4)8(11)12-6-7(2)10;1-4-9(2,3)8(11)12-7-5-6-10;1-4-8(2,3)7(11)9-5-6-10;1-4-7(2,3)6(10)8-5-9/h11-12H,4-10H2,1-3H3,(H,17,18);7,10H,5-6H2,1-4H3;10H,4-7H2,1-3H3;10H,4-6H2,1-3H3,(H,9,11);9H,4-5H2,1-3H3,(H,8,10)
InChIKeyIVRLUPSMAIIMHT-UHFFFAOYSA-N
MW967.29 g/mol
LogP6.11
Rot. Bonds23

About 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate

2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate (PubChem CID 158819478) has the molecular formula C49H94N2O16 and a molecular weight of 967.29 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate
PubChem CID158819478
Molecular FormulaC49H94N2O16
Molecular Weight967.29 g/mol
Exact Mass966.66
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)NCCO.CCC(C)(C)C(=O)NCO.CCC(C)(C)C(=O)OCC(C)O.CCC(C)(C)C(=O)OCCCO.CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C16H26O6.2C9H18O3.C8H17NO2.C7H15NO2/c1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-5-9(3,4)8(11)12-6-7(2)10;1-4-9(2,3)8(11)12-7-5-6-10;1-4-8(2,3)7(11)9-5-6-10;1-4-7(2,3)6(10)8-5-9/h11-12H,4-10H2,1-3H3,(H,17,18);7,10H,5-6H2,1-4H3;10H,4-7H2,1-3H3;10H,4-6H2,1-3H3,(H,9,11);9H,4-5H2,1-3H3,(H,8,10)
InChIKeyIVRLUPSMAIIMHT-UHFFFAOYSA-N
XLogP6.11
TPSA281.62 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500967.29
LogP ≤ 56.11
H-Bond Donors ≤ 57
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 23541532
2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-(2,2-dimethylbutanoyloxy)ethoxy]carbonylcyclohexane-1-carboxylic acid
CID 59815567
2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 123665169
2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
CID 102105765
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
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;3-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 91558006
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]pyridine-3-carboxylic acid
CID 91280779
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate
CID 140829607
2-[2-(2,2-dimethylbutanoyloxy)acetyl]cyclohexane-1-carboxylic acid
CID 134463632
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
2-[2-(2-carboxycyclohexanecarbonyl)oxy-3-(2,2-dimethylbutanoyloxy)propoxy]carbonylcyclohexane-1-carboxylic acid;N-(2,5-dichloro-4-hydroxyphenyl)-2,2-dimethylbutanamide
CID 90791855

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate (CID 158819478) is 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)NCCO.CCC(C)(C)C(=O)NCO.CCC(C)(C)C(=O)OCC(C)O.CCC(C)(C)C(=O)OCCCO.CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate?
The InChIKey is IVRLUPSMAIIMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6.2C9H18O3.C8H17NO2.C7H15NO2/c1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-5-9(3,4)8(11)12-6-7(2)10;1-4-9(2,3)8(11)12-7-5-6-10;1-4-8(2,3)7(11)9-5-6-10;1-4-7(2,3)6(10)8-5-9/h11-12H,4-10H2,1-3H3,(H,17,18);7,10H,5-6H2,1-4H3;10H,4-7H2,1-3H3;10H,4-6H2,1-3H3,(H,9,11);9H,4-5H2,1-3H3,(H,8,10).
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate?
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate has a molecular weight of 967.29 g/mol, XLogP of 6.11, 23 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;N-(2-hydroxyethyl)-2,2-dimethylbutanamide;N-(hydroxymethyl)-2,2-dimethylbutanamide;2-hydroxypropyl 2,2-dimethylbutanoate;3-hydroxypropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158819478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).