1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone

C17H25NO — CID 142530521

IUPAC1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone
SMILESC=C(C)CC1=C(C)C(C)C(C)C(C(C)=O)=C1/C=N/C
InChIInChI=1S/C17H25NO/c1-10(2)8-15-12(4)11(3)13(5)17(14(6)19)16(15)9-18-7/h9,11,13H,1,8H2,2-7H3/b18-9+
InChIKeyDOVCVMHFWTWJTQ-GIJQJNRQSA-N
MW259.39 g/mol
LogP4.14
Rot. Bonds4

About 1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone

1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone (PubChem CID 142530521) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone
PubChem CID142530521
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone
SMILESC=C(C)CC1=C(C)C(C)C(C)C(C(C)=O)=C1/C=N/C
InChIInChI=1S/C17H25NO/c1-10(2)8-15-12(4)11(3)13(5)17(14(6)19)16(15)9-18-7/h9,11,13H,1,8H2,2-7H3/b18-9+
InChIKeyDOVCVMHFWTWJTQ-GIJQJNRQSA-N
XLogP4.14
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone (CID 142530521) is 1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone is C=C(C)CC1=C(C)C(C)C(C)C(C(C)=O)=C1/C=N/C.
What is the InChIKey of 1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone?
The InChIKey is DOVCVMHFWTWJTQ-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H25NO/c1-10(2)8-15-12(4)11(3)13(5)17(14(6)19)16(15)9-18-7/h9,11,13H,1,8H2,2-7H3/b18-9+.
What are the key properties of 1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone?
1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone has a molecular weight of 259.39 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5,6-trimethyl-2-(methyliminomethyl)-3-(2-methylprop-2-enyl)cyclohexa-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 142530521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).