ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate

C19H29NO2 — CID 90769281

IUPACethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C(C(=CC(C)C)CC/C(C)=N/C)CC1
InChIInChI=1S/C19H29NO2/c1-6-22-19(21)17-11-9-16(10-12-17)18(13-14(2)3)8-7-15(4)20-5/h9,11,13-14H,6-8,10,12H2,1-5H3/b18-13?,20-15+
InChIKeyUMTUIALJQAKUFC-OHGDFSGPSA-N
MW303.45 g/mol
LogP4.65
Rot. Bonds7

About ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate

ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 90769281) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate
PubChem CID90769281
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Nameethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=C(C(=CC(C)C)CC/C(C)=N/C)CC1
InChIInChI=1S/C19H29NO2/c1-6-22-19(21)17-11-9-16(10-12-17)18(13-14(2)3)8-7-15(4)20-5/h9,11,13-14H,6-8,10,12H2,1-5H3/b18-13?,20-15+
InChIKeyUMTUIALJQAKUFC-OHGDFSGPSA-N
XLogP4.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate with MolForge

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Related Compounds

ethyl (2E)-2-but-2-enylidene-3-iminooctanoate
CID 91412440
methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate
CID 123433506
Ethyl 6-propyl-2,3-dihydropyridine-5-carboxylate
CID 123519400
Octanoyl 6-methyl-4-methylidene-3-methyliminocyclohexene-1-carboxylate
CID 123898316
Ethyl 4-tert-butylimino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 140063139
[(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate
CID 143724180
Ethyl 4-[2-(6-amino-3-methyl-3,4-dihydropyridin-2-yl)ethyl]-6-methylcyclohexa-1,3-diene-1-carboxylate
CID 152820035
(11-Methoxy-11-oxoundecyl) 5-diazocyclopenta-1,3-diene-1-carboxylate
CID 85362376

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate (CID 90769281) is ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC=C(C(=CC(C)C)CC/C(C)=N/C)CC1.
What is the InChIKey of ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is UMTUIALJQAKUFC-OHGDFSGPSA-N. The full InChI is InChI=1S/C19H29NO2/c1-6-22-19(21)17-11-9-16(10-12-17)18(13-14(2)3)8-7-15(4)20-5/h9,11,13-14H,6-8,10,12H2,1-5H3/b18-13?,20-15+.
What are the key properties of ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate?
ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 303.45 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 90769281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).