3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid

C16H25NO5 — CID 59440571

IUPAC3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCNC(=O)C1=CC(C(=O)O)CCC1
InChIInChI=1S/C16H25NO5/c1-4-16(2,3)15(21)22-9-8-17-13(18)11-6-5-7-12(10-11)14(19)20/h10,12H,4-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRAGSBSXETDYTNE-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.89
Rot. Bonds7

About 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid

3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid (PubChem CID 59440571) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid
PubChem CID59440571
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCNC(=O)C1=CC(C(=O)O)CCC1
InChIInChI=1S/C16H25NO5/c1-4-16(2,3)15(21)22-9-8-17-13(18)11-6-5-7-12(10-11)14(19)20/h10,12H,4-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRAGSBSXETDYTNE-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
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-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029700
2-[2-(2,2-Dimethylbutanoyloxy)ethylcarbamoyl]cyclohexene-1-carboxylic acid
CID 59440518
2-[2-(2,2,4-Trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid
CID 130240940
6-[2,2,6,6-tetramethyl-7-[[(2E,4Z)-6-methyl-2-[(Z)-prop-1-enyl]hepta-2,4-dienoyl]amino]heptoxy]hexanoic acid
CID 168190772
2-(Prop-2-enoylamino)ethyl 1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 178497110
2-[4-[[(2-Methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 85500776

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid (CID 59440571) is 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid is CCC(C)(C)C(=O)OCCNC(=O)C1=CC(C(=O)O)CCC1.
What is the InChIKey of 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid?
The InChIKey is RAGSBSXETDYTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-4-16(2,3)15(21)22-9-8-17-13(18)11-6-5-7-12(10-11)14(19)20/h10,12H,4-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid?
3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyl]cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 59440571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).