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

C24H40N2O2 — CID 58390591

IUPAC2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
SMILESCCCCC(CC)COC(=O)/C(C#N)=C1\C=C(N(C)C(C)CC)CC(C)(C)C1
InChIInChI=1S/C24H40N2O2/c1-8-11-12-19(10-3)17-28-23(27)22(16-25)20-13-21(15-24(5,6)14-20)26(7)18(4)9-2/h13,18-19H,8-12,14-15,17H2,1-7H3/b22-20+
InChIKeyQTPILIFCKRKQPE-LSDHQDQOSA-N
MW388.60 g/mol
LogP6.00
Rot. Bonds10

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

2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate (PubChem CID 58390591) has the molecular formula C24H40N2O2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate.

Molecular Properties

Compound Name2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
PubChem CID58390591
Molecular FormulaC24H40N2O2
Molecular Weight388.60 g/mol
Exact Mass388.31
IUPAC Name2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
SMILESCCCCC(CC)COC(=O)/C(C#N)=C1\C=C(N(C)C(C)CC)CC(C)(C)C1
InChIInChI=1S/C24H40N2O2/c1-8-11-12-19(10-3)17-28-23(27)22(16-25)20-13-21(15-24(5,6)14-20)26(7)18(4)9-2/h13,18-19H,8-12,14-15,17H2,1-7H3/b22-20+
InChIKeyQTPILIFCKRKQPE-LSDHQDQOSA-N
XLogP6.00
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 56.00
H-Bond Donors ≤ 50
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-yl(methyl)amino]-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-ylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate
CID 25093733
2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate
CID 153378262
ethyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;ethyl (2Z)-2-cyano-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate;2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate;3-[methyl-bis(trimethylsilyloxy)silyl]propyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;methyl (2Z)-2-[3-[2-ethylhexyl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]but-3-ynoate;nonyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate;nonyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 162007808
2-ethylhexyl (2Z)-2-cyano-2-(9-oxoanthracen-2-ylidene)acetate
CID 153378255
2-ethylhexyl (2Z)-2-cyano-2-indeno[2,1-b]pyridin-9-ylideneacetate
CID 153378187
bis(2-ethylhexyl) 4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809462
2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate
CID 142849721
2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
CID 54208122
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
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 3-hydroxy-2-oxopropanoate
CID 123564601
ethyl 2-cyano-2-[3-(2-ethylhexylimino)-5,5-dimethylcyclohexen-1-yl]acetate
CID 91316179

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate?
The IUPAC name of 2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate (CID 58390591) is 2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate.
What is the SMILES notation for 2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate?
The canonical SMILES for 2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate is CCCCC(CC)COC(=O)/C(C#N)=C1\C=C(N(C)C(C)CC)CC(C)(C)C1.
What is the InChIKey of 2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate?
The InChIKey is QTPILIFCKRKQPE-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H40N2O2/c1-8-11-12-19(10-3)17-28-23(27)22(16-25)20-13-21(15-24(5,6)14-20)26(7)18(4)9-2/h13,18-19H,8-12,14-15,17H2,1-7H3/b22-20+.
What are the key properties of 2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate?
2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate has a molecular weight of 388.60 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (2Z)-2-[3-[butan-2-yl(methyl)amino]-5,5-dimethylcyclohex-2-en-1-ylidene]-2-cyanoacetate is sourced from PubChem (CID 58390591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).