(E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid

C15H22N2O3 — CID 19878114

IUPAC(E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
SMILESCC1(C)CC1C(=O)N/C(=C/CCCCCC#N)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-15(2)10-11(15)13(18)17-12(14(19)20)8-6-4-3-5-7-9-16/h8,11H,3-7,10H2,1-2H3,(H,17,18)(H,19,20)/b12-8+
InChIKeyBPNOUXHRXBQREP-XYOKQWHBSA-N
MW278.35 g/mol
LogP2.59
Rot. Bonds8

About (E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid

(E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid (PubChem CID 19878114) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid.

Molecular Properties

Compound Name(E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
PubChem CID19878114
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid
SMILESCC1(C)CC1C(=O)N/C(=C/CCCCCC#N)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-15(2)10-11(15)13(18)17-12(14(19)20)8-6-4-3-5-7-9-16/h8,11H,3-7,10H2,1-2H3,(H,17,18)(H,19,20)/b12-8+
InChIKeyBPNOUXHRXBQREP-XYOKQWHBSA-N
XLogP2.59
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid?
The IUPAC name of (E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid (CID 19878114) is (E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid.
What is the SMILES notation for (E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid?
The canonical SMILES for (E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid is CC1(C)CC1C(=O)N/C(=C/CCCCCC#N)C(=O)O.
What is the InChIKey of (E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid?
The InChIKey is BPNOUXHRXBQREP-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2)10-11(15)13(18)17-12(14(19)20)8-6-4-3-5-7-9-16/h8,11H,3-7,10H2,1-2H3,(H,17,18)(H,19,20)/b12-8+.
What are the key properties of (E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid?
(E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]oct-2-enoic acid is sourced from PubChem (CID 19878114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).