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

C11H17NO3 — CID 127020900

IUPAC(Z)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCC(NC(=O)/C=C\C(=O)O)CC1
InChIInChI=1S/C11H17NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h6-9H,2-5H2,1H3,(H,12,13)(H,14,15)/b7-6-
InChIKeyALVOBCQMUNQCLK-SREVYHEPSA-N
MW211.26 g/mol
LogP1.32
Rot. Bonds3

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

(Z)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid (PubChem CID 127020900) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (Z)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
PubChem CID127020900
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(Z)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCC(NC(=O)/C=C\C(=O)O)CC1
InChIInChI=1S/C11H17NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h6-9H,2-5H2,1H3,(H,12,13)(H,14,15)/b7-6-
InChIKeyALVOBCQMUNQCLK-SREVYHEPSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.32
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-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid (CID 127020900) is (Z)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid is CC1CCC(NC(=O)/C=C\C(=O)O)CC1.
What is the InChIKey of (Z)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is ALVOBCQMUNQCLK-SREVYHEPSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h6-9H,2-5H2,1H3,(H,12,13)(H,14,15)/b7-6-.
What are the key properties of (Z)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
(Z)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 127020900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).