4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid

C12H19NO3 — CID 61447973

IUPAC4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCCC(N(C)C(=O)C=CC(=O)O)C1
InChIInChI=1S/C12H19NO3/c1-9-4-3-5-10(8-9)13(2)11(14)6-7-12(15)16/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyZNFHLPIBHDMLQB-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.66
Rot. Bonds3

About 4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid

4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid (PubChem CID 61447973) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
PubChem CID61447973
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCCC(N(C)C(=O)C=CC(=O)O)C1
InChIInChI=1S/C12H19NO3/c1-9-4-3-5-10(8-9)13(2)11(14)6-7-12(15)16/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyZNFHLPIBHDMLQB-UHFFFAOYSA-N
XLogP1.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.66
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-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid (CID 61447973) is 4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid is CC1CCCC(N(C)C(=O)C=CC(=O)O)C1.
What is the InChIKey of 4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is ZNFHLPIBHDMLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9-4-3-5-10(8-9)13(2)11(14)6-7-12(15)16/h6-7,9-10H,3-5,8H2,1-2H3,(H,15,16).
What are the key properties of 4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(3-methylcyclohexyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 61447973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).