[(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate

C20H25NO3 — CID 143724180

IUPAC[(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1=CC(=O)CC(=C)/C1=C\C=C(/C)C/C(C)=N/C
InChIInChI=1S/C20H25NO3/c1-13(2)20(23)24-12-17-11-18(22)10-15(4)19(17)8-7-14(3)9-16(5)21-6/h7-8,11H,1,4,9-10,12H2,2-3,5-6H3/b14-7+,19-8+,21-16+
InChIKeyQIAACMOBAWHWPZ-UXFDMVNDSA-N
MW327.42 g/mol
LogP3.91
Rot. Bonds6

About [(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate

[(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate (PubChem CID 143724180) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is [(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate
PubChem CID143724180
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name[(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1=CC(=O)CC(=C)/C1=C\C=C(/C)C/C(C)=N/C
InChIInChI=1S/C20H25NO3/c1-13(2)20(23)24-12-17-11-18(22)10-15(4)19(17)8-7-14(3)9-16(5)21-6/h7-8,11H,1,4,9-10,12H2,2-3,5-6H3/b14-7+,19-8+,21-16+
InChIKeyQIAACMOBAWHWPZ-UXFDMVNDSA-N
XLogP3.91
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(2-methyl-7-methyliminooct-3-en-4-yl)cyclohexa-1,3-diene-1-carboxylate
CID 90769281
Ethyl 6-propyl-2,3-dihydropyridine-5-carboxylate
CID 123519400
Ethyl 4-tert-butylimino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 140063139

Frequently Asked Questions

What is the IUPAC name of [(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate (CID 143724180) is [(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1=CC(=O)CC(=C)/C1=C\C=C(/C)C/C(C)=N/C.
What is the InChIKey of [(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate?
The InChIKey is QIAACMOBAWHWPZ-UXFDMVNDSA-N. The full InChI is InChI=1S/C20H25NO3/c1-13(2)20(23)24-12-17-11-18(22)10-15(4)19(17)8-7-14(3)9-16(5)21-6/h7-8,11H,1,4,9-10,12H2,2-3,5-6H3/b14-7+,19-8+,21-16+.
What are the key properties of [(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate?
[(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate has a molecular weight of 327.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-5-methylidene-6-[(E)-3-methyl-5-methyliminohex-2-enylidene]-3-oxocyclohexen-1-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 143724180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).