4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid

C14H25NO2 — CID 77100983

IUPAC4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(C)C1CCCCCC1)C(=O)O
InChIInChI=1S/C14H25NO2/c1-3-12(14(16)17)10-11-15(2)13-8-6-4-5-7-9-13/h10,13H,3-9,11H2,1-2H3,(H,16,17)
InChIKeyRBRGLNCCQCXVSJ-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.06
Rot. Bonds5

About 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid

4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid (PubChem CID 77100983) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid
PubChem CID77100983
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(C)C1CCCCCC1)C(=O)O
InChIInChI=1S/C14H25NO2/c1-3-12(14(16)17)10-11-15(2)13-8-6-4-5-7-9-13/h10,13H,3-9,11H2,1-2H3,(H,16,17)
InChIKeyRBRGLNCCQCXVSJ-UHFFFAOYSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid (CID 77100983) is 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid is CCC(=CCN(C)C1CCCCCC1)C(=O)O.
What is the InChIKey of 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is RBRGLNCCQCXVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-3-12(14(16)17)10-11-15(2)13-8-6-4-5-7-9-13/h10,13H,3-9,11H2,1-2H3,(H,16,17).
What are the key properties of 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid?
4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 239.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cycloheptyl(methyl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77100983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).