4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid

C13H23NO2 — CID 103234699

IUPAC4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CCCC(C)C1C
InChIInChI=1S/C13H23NO2/c1-9(7-13(15)16)8-14-12-6-4-5-10(2)11(12)3/h7,10-12,14H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyFFCGPBXMCWFCMH-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.43
Rot. Bonds4

About 4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid

4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid (PubChem CID 103234699) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid
PubChem CID103234699
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC1CCCC(C)C1C
InChIInChI=1S/C13H23NO2/c1-9(7-13(15)16)8-14-12-6-4-5-10(2)11(12)3/h7,10-12,14H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyFFCGPBXMCWFCMH-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
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-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid (CID 103234699) is 4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC1CCCC(C)C1C.
What is the InChIKey of 4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid?
The InChIKey is FFCGPBXMCWFCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-9(7-13(15)16)8-14-12-6-4-5-10(2)11(12)3/h7,10-12,14H,4-6,8H2,1-3H3,(H,15,16).
What are the key properties of 4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid?
4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylcyclohexyl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103234699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).