4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid

C13H23NO3 — CID 54921132

IUPAC4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-13(2,3)8-11(15)14-10-6-4-9(5-7-10)12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyZFPRRAOUISPPPC-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.18
Rot. Bonds3

About 4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid

4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 54921132) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid
PubChem CID54921132
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CC(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-13(2,3)8-11(15)14-10-6-4-9(5-7-10)12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyZFPRRAOUISPPPC-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid (CID 54921132) is 4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid is CC(C)(C)CC(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is ZFPRRAOUISPPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)8-11(15)14-10-6-4-9(5-7-10)12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid?
4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54921132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).