2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid

C16H25NO5 — CID 59440518

IUPAC2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCNC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C16H25NO5/c1-4-16(2,3)15(21)22-10-9-17-13(18)11-7-5-6-8-12(11)14(19)20/h4-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyLASZLHDDGRACDM-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.04
Rot. Bonds7

About 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid

2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 59440518) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid
PubChem CID59440518
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCNC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C16H25NO5/c1-4-16(2,3)15(21)22-10-9-17-13(18)11-7-5-6-8-12(11)14(19)20/h4-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyLASZLHDDGRACDM-UHFFFAOYSA-N
XLogP2.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid (CID 59440518) is 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid is CCC(C)(C)C(=O)OCCNC(=O)C1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is LASZLHDDGRACDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-4-16(2,3)15(21)22-10-9-17-13(18)11-7-5-6-8-12(11)14(19)20/h4-10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid?
2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.04, 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-dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 59440518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).