2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid

C18H29NO5 — CID 130240940

IUPAC2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid
SMILESCC(C)CC(C)(C)C(=O)NCCOC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C18H29NO5/c1-12(2)11-18(3,4)17(23)19-9-10-24-16(22)14-8-6-5-7-13(14)15(20)21/h12H,5-11H2,1-4H3,(H,19,23)(H,20,21)
InChIKeyQZJGZIKLOFKHED-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.67
Rot. Bonds8

About 2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid

2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid (PubChem CID 130240940) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is 2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid
PubChem CID130240940
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid
SMILESCC(C)CC(C)(C)C(=O)NCCOC(=O)C1=C(C(=O)O)CCCC1
InChIInChI=1S/C18H29NO5/c1-12(2)11-18(3,4)17(23)19-9-10-24-16(22)14-8-6-5-7-13(14)15(20)21/h12H,5-11H2,1-4H3,(H,19,23)(H,20,21)
InChIKeyQZJGZIKLOFKHED-UHFFFAOYSA-N
XLogP2.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.67
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-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid (CID 130240940) is 2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid is CC(C)CC(C)(C)C(=O)NCCOC(=O)C1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid?
The InChIKey is QZJGZIKLOFKHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-12(2)11-18(3,4)17(23)19-9-10-24-16(22)14-8-6-5-7-13(14)15(20)21/h12H,5-11H2,1-4H3,(H,19,23)(H,20,21).
What are the key properties of 2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid?
2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid has a molecular weight of 339.43 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,4-trimethylpentanoylamino)ethoxycarbonyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 130240940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).