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

C13H23NO2 — CID 103234686

IUPAC(Z)-4-[(2,3-dimethylcyclohexyl)amino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNC1CCCC(C)C1C)C(=O)O
InChIInChI=1S/C13H23NO2/c1-9-5-4-6-12(11(9)3)14-8-7-10(2)13(15)16/h7,9,11-12,14H,4-6,8H2,1-3H3,(H,15,16)/b10-7-
InChIKeyWYCZLEVASKWDNM-YFHOEESVSA-N
MW225.33 g/mol
LogP2.43
Rot. Bonds4

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

(Z)-4-[(2,3-dimethylcyclohexyl)amino]-2-methylbut-2-enoic acid (PubChem CID 103234686) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (Z)-4-[(2,3-dimethylcyclohexyl)amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2,3-dimethylcyclohexyl)amino]-2-methylbut-2-enoic acid
PubChem CID103234686
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(Z)-4-[(2,3-dimethylcyclohexyl)amino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNC1CCCC(C)C1C)C(=O)O
InChIInChI=1S/C13H23NO2/c1-9-5-4-6-12(11(9)3)14-8-7-10(2)13(15)16/h7,9,11-12,14H,4-6,8H2,1-3H3,(H,15,16)/b10-7-
InChIKeyWYCZLEVASKWDNM-YFHOEESVSA-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 (Z)-4-[(2,3-dimethylcyclohexyl)amino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[(2,3-dimethylcyclohexyl)amino]-2-methylbut-2-enoic acid (CID 103234686) is (Z)-4-[(2,3-dimethylcyclohexyl)amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2,3-dimethylcyclohexyl)amino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2,3-dimethylcyclohexyl)amino]-2-methylbut-2-enoic acid is C/C(=C/CNC1CCCC(C)C1C)C(=O)O.
What is the InChIKey of (Z)-4-[(2,3-dimethylcyclohexyl)amino]-2-methylbut-2-enoic acid?
The InChIKey is WYCZLEVASKWDNM-YFHOEESVSA-N. The full InChI is InChI=1S/C13H23NO2/c1-9-5-4-6-12(11(9)3)14-8-7-10(2)13(15)16/h7,9,11-12,14H,4-6,8H2,1-3H3,(H,15,16)/b10-7-.
What are the key properties of (Z)-4-[(2,3-dimethylcyclohexyl)amino]-2-methylbut-2-enoic acid?
(Z)-4-[(2,3-dimethylcyclohexyl)amino]-2-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 (Z)-4-[(2,3-dimethylcyclohexyl)amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103234686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).