2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid

C14H23NO3 — CID 76992196

IUPAC2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC1CCC(C)CC1
InChIInChI=1S/C14H23NO3/c1-9-4-6-12(7-5-9)8-15-13(16)10(2)11(3)14(17)18/h9,12H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyAUZJUZZKGHEDJW-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.35
Rot. Bonds4

About 2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 76992196) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid
PubChem CID76992196
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC1CCC(C)CC1
InChIInChI=1S/C14H23NO3/c1-9-4-6-12(7-5-9)8-15-13(16)10(2)11(3)14(17)18/h9,12H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyAUZJUZZKGHEDJW-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.35
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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Related Compounds

N-[(4-methylcyclohexyl)methyl]acetamide;propan-2-one
CID 143490450
2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76992288
2,3-dimethyl-4-oxo-4-(thian-4-ylmethylcarbamoylamino)but-2-enoic acid
CID 104866087
2,2-dimethyl-3-[(4-methylcyclohexyl)methylamino]-3-oxopropanoic acid
CID 82820923
4-(2-cyclohexylethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991351
5-[(4-methylcyclohexyl)methylamino]-5-oxopentanoic acid
CID 63243932
N-(cyclopropylmethyl)-1-(4-methylcyclohexyl)methanamine
CID 63001385
2-[1-[(4-methylcyclohexyl)methylcarbamoyl]piperidin-3-yl]acetic acid
CID 63244628
3-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 63244224
2,2,2-trifluoro-N-[(3-methylcyclopentyl)methyl]acetamide
CID 107415477
5-methyl-1-[(4-methylcyclohexyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122424
4-methyl-N-[(4-methylcyclohexyl)methyl]piperidine-2-carboxamide
CID 114424006

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid (CID 76992196) is 2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCC1CCC(C)CC1.
What is the InChIKey of 2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is AUZJUZZKGHEDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9-4-6-12(7-5-9)8-15-13(16)10(2)11(3)14(17)18/h9,12H,4-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(4-methylcyclohexyl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).