(E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid

C11H16N2O4 — CID 13227715

IUPAC(E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C11H16N2O4/c14-9(6-7-10(15)16)13-11(17)12-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,15,16)(H2,12,13,14,17)/b7-6+
InChIKeyIQHHPAUJHGDZPM-VOTSOKGWSA-N
MW240.26 g/mol
LogP0.79
Rot. Bonds3

About (E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid

(E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 13227715) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID13227715
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C11H16N2O4/c14-9(6-7-10(15)16)13-11(17)12-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,15,16)(H2,12,13,14,17)/b7-6+
InChIKeyIQHHPAUJHGDZPM-VOTSOKGWSA-N
XLogP0.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid (CID 13227715) is (E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of (E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is IQHHPAUJHGDZPM-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H16N2O4/c14-9(6-7-10(15)16)13-11(17)12-8-4-2-1-3-5-8/h6-8H,1-5H2,(H,15,16)(H2,12,13,14,17)/b7-6+.
What are the key properties of (E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid?
(E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(cyclohexylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 13227715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).