2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid

C16H27NO5 — CID 23541532

IUPAC2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)NCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C16H27NO5/c1-4-16(2,3)15(21)17-9-10-22-14(20)12-8-6-5-7-11(12)13(18)19/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyWPDFFXAEPNZFTC-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.97
Rot. Bonds7

About 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid

2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 23541532) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID23541532
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)NCCOC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C16H27NO5/c1-4-16(2,3)15(21)17-9-10-22-14(20)12-8-6-5-7-11(12)13(18)19/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyWPDFFXAEPNZFTC-UHFFFAOYSA-N
XLogP1.97
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(N-(2,2-dimethoxyethyl)carbamoyl)cyclohexanecarboxylic acid
CID 2737716
2-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63826597
2-[2-(2,2-Difluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 103090707
cis-(1S,2R)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 105638506
cis-(1S,2R)-2-[2-(2,2-difluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 105907706
2-{[(2-Methoxyethyl)amino]-carbonyl}cyclohexanecarboxylic acid
CID 2984419
trans-(1S,2S)-2-[2-(ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 640208
2-[2-(Ethylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 22298290
2-[2-(2,2-Dimethylbutanoyloxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 20761274
2-Cyclohexyl-3-[2-(2,2-dimethylbutanoyloxy)ethylamino]-3-oxopropanoic acid
CID 20761292
2-[2-(2,2-Dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid
CID 21045113
2-[5-[5-(2,2-Dimethylbutanoylamino)pentylamino]-5-oxopentoxy]carbonylcyclohexane-1-carboxylic acid
CID 23541537

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid (CID 23541532) is 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)NCCOC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is WPDFFXAEPNZFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-4-16(2,3)15(21)17-9-10-22-14(20)12-8-6-5-7-11(12)13(18)19/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19).
What are the key properties of 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 313.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoylamino)ethoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23541532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).