cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate

C15H18N2O2 — CID 134867014

IUPACcyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate
SMILESCC(=C(C#N)C#N)C(C)(C)C(=O)OC1C=CCCC1
InChIInChI=1S/C15H18N2O2/c1-11(12(9-16)10-17)15(2,3)14(18)19-13-7-5-4-6-8-13/h5,7,13H,4,6,8H2,1-3H3
InChIKeyHJLDEEKTNMOHSJ-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.03
Rot. Bonds3

About cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate

cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate (PubChem CID 134867014) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate.

Molecular Properties

Compound Namecyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate
PubChem CID134867014
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namecyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate
SMILESCC(=C(C#N)C#N)C(C)(C)C(=O)OC1C=CCCC1
InChIInChI=1S/C15H18N2O2/c1-11(12(9-16)10-17)15(2,3)14(18)19-13-7-5-4-6-8-13/h5,7,13H,4,6,8H2,1-3H3
InChIKeyHJLDEEKTNMOHSJ-UHFFFAOYSA-N
XLogP3.03
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohex-2-en-1-yl acetate;methane
CID 159882311
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
cyclohept-2-en-1-yl 2,2,2-trifluoroacetate
CID 10465632
cyclohex-2-en-1-yl prop-2-ynoate
CID 14249454
cyclohex-2-en-1-yl propanoate
CID 10986464
[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate
CID 157293657
cyclohex-2-en-1-yl 3-methylbutanoate
CID 3016266
3-(2-cyclohex-2-en-1-yloxypropan-2-yloxy)cyclohexene
CID 141430712
[(1R)-cyclohept-2-en-1-yl] 2-methylpropanoate
CID 14932680
cyclohex-2-en-1-yl 2-acetyloxy-2-phenylacetate
CID 14926823
[(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate
CID 131871895
cyclohex-2-en-1-yl 2-bromo-3,3-bis(methylsulfanyl)prop-2-enoate
CID 15933127

Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate?
The IUPAC name of cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate (CID 134867014) is cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate.
What is the SMILES notation for cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate?
The canonical SMILES for cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate is CC(=C(C#N)C#N)C(C)(C)C(=O)OC1C=CCCC1.
What is the InChIKey of cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate?
The InChIKey is HJLDEEKTNMOHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11(12(9-16)10-17)15(2,3)14(18)19-13-7-5-4-6-8-13/h5,7,13H,4,6,8H2,1-3H3.
What are the key properties of cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate?
cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate has a molecular weight of 258.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate is sourced from PubChem (CID 134867014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).