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

C13H20N2O4 — CID 28746028

IUPAC(E)-4-(cyclooctylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NC1CCCCCCC1
InChIInChI=1S/C13H20N2O4/c16-11(8-9-12(17)18)15-13(19)14-10-6-4-2-1-3-5-7-10/h8-10H,1-7H2,(H,17,18)(H2,14,15,16,19)/b9-8+
InChIKeyVUSWLLNICVUWLS-CMDGGOBGSA-N
MW268.31 g/mol
LogP1.57
Rot. Bonds3

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

(E)-4-(cyclooctylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 28746028) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (E)-4-(cyclooctylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(cyclooctylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID28746028
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(E)-4-(cyclooctylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NC1CCCCCCC1
InChIInChI=1S/C13H20N2O4/c16-11(8-9-12(17)18)15-13(19)14-10-6-4-2-1-3-5-7-10/h8-10H,1-7H2,(H,17,18)(H2,14,15,16,19)/b9-8+
InChIKeyVUSWLLNICVUWLS-CMDGGOBGSA-N
XLogP1.57
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.57
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-(cyclooctylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(cyclooctylcarbamoylamino)-4-oxobut-2-enoic acid (CID 28746028) is (E)-4-(cyclooctylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(cyclooctylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(cyclooctylcarbamoylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NC1CCCCCCC1.
What is the InChIKey of (E)-4-(cyclooctylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is VUSWLLNICVUWLS-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H20N2O4/c16-11(8-9-12(17)18)15-13(19)14-10-6-4-2-1-3-5-7-10/h8-10H,1-7H2,(H,17,18)(H2,14,15,16,19)/b9-8+.
What are the key properties of (E)-4-(cyclooctylcarbamoylamino)-4-oxobut-2-enoic acid?
(E)-4-(cyclooctylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(cyclooctylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 28746028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).