4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid

C13H23NO3 — CID 77006424

IUPAC4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(CCO)C1CCCCC1
InChIInChI=1S/C13H23NO3/c1-11(9-13(16)17)10-14(7-8-15)12-5-3-2-4-6-12/h9,12,15H,2-8,10H2,1H3,(H,16,17)
InChIKeyGBRQTDYRTKJVDU-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.64
Rot. Bonds6

About 4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid

4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid (PubChem CID 77006424) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
PubChem CID77006424
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(CCO)C1CCCCC1
InChIInChI=1S/C13H23NO3/c1-11(9-13(16)17)10-14(7-8-15)12-5-3-2-4-6-12/h9,12,15H,2-8,10H2,1H3,(H,16,17)
InChIKeyGBRQTDYRTKJVDU-UHFFFAOYSA-N
XLogP1.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid (CID 77006424) is 4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN(CCO)C1CCCCC1.
What is the InChIKey of 4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid?
The InChIKey is GBRQTDYRTKJVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-11(9-13(16)17)10-14(7-8-15)12-5-3-2-4-6-12/h9,12,15H,2-8,10H2,1H3,(H,16,17).
What are the key properties of 4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid?
4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 77006424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).