2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate

C23H38N2O2 — CID 25093733

IUPAC2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
SMILESCCCCC(CC)COC(=O)/C(C#N)=C1\C=C(NC(C)CC)CC(C)(C)C1
InChIInChI=1S/C23H38N2O2/c1-7-10-11-18(9-3)16-27-22(26)21(15-24)19-12-20(25-17(4)8-2)14-23(5,6)13-19/h12,17-18,25H,7-11,13-14,16H2,1-6H3/b21-19+
InChIKeyPOLCNMZSEUZYGD-XUTLUUPISA-N
MW374.57 g/mol
LogP5.66
Rot. Bonds10

About 2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate

2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate (PubChem CID 25093733) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is 2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Name2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
PubChem CID25093733
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Name2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
SMILESCCCCC(CC)COC(=O)/C(C#N)=C1\C=C(NC(C)CC)CC(C)(C)C1
InChIInChI=1S/C23H38N2O2/c1-7-10-11-18(9-3)16-27-22(26)21(15-24)19-12-20(25-17(4)8-2)14-23(5,6)13-19/h12,17-18,25H,7-11,13-14,16H2,1-6H3/b21-19+
InChIKeyPOLCNMZSEUZYGD-XUTLUUPISA-N
XLogP5.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate 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

2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
CID 58390591
2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate
CID 153378262
propan-2-yl (2Z)-2-cyano-2-[3-(2-hydroxyethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 71290335
2-ethylhexyl (2Z)-2-cyano-2-(9-oxoanthracen-2-ylidene)acetate
CID 153378255
ethyl (2Z)-2-cyano-2-[5,5-dimethyl-3-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]cyclohex-2-en-1-ylidene]acetate
CID 25259602
2-ethylhexyl (2Z)-2-cyano-2-indeno[2,1-b]pyridin-9-ylideneacetate
CID 153378187
2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate
CID 91370106
2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate
CID 142849721
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
2-ethylhexyl (2E,4E)-5-[4-[(1E,3E)-4-amino-5-(2-ethylhexoxy)-3-methyl-5-oxopenta-1,3-dienyl]piperazin-1-yl]-2-cyano-3-methylpenta-2,4-dienoate
CID 146188162
2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
CID 54208122
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate?
The IUPAC name of 2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate (CID 25093733) is 2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate.
What is the SMILES notation for 2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate?
The canonical SMILES for 2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate is CCCCC(CC)COC(=O)/C(C#N)=C1\C=C(NC(C)CC)CC(C)(C)C1.
What is the InChIKey of 2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate?
The InChIKey is POLCNMZSEUZYGD-XUTLUUPISA-N. The full InChI is InChI=1S/C23H38N2O2/c1-7-10-11-18(9-3)16-27-22(26)21(15-24)19-12-20(25-17(4)8-2)14-23(5,6)13-19/h12,17-18,25H,7-11,13-14,16H2,1-6H3/b21-19+.
What are the key properties of 2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate?
2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate has a molecular weight of 374.57 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (2Z)-2-[3-(butan-2-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate is sourced from PubChem (CID 25093733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).