5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione

C16H25NO2 — CID 7431566

IUPAC5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione
SMILESCC1CCC(/N=C/C2C(=O)CC(C)(C)CC2=O)CC1
InChIInChI=1S/C16H25NO2/c1-11-4-6-12(7-5-11)17-10-13-14(18)8-16(2,3)9-15(13)19/h10-13H,4-9H2,1-3H3/b17-10+
InChIKeyZTJHDKRCXGNYMS-LICLKQGHSA-N
MW263.38 g/mol
LogP3.21
Rot. Bonds2

About 5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione

5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione (PubChem CID 7431566) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione
PubChem CID7431566
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione
SMILESCC1CCC(/N=C/C2C(=O)CC(C)(C)CC2=O)CC1
InChIInChI=1S/C16H25NO2/c1-11-4-6-12(7-5-11)17-10-13-14(18)8-16(2,3)9-15(13)19/h10-13H,4-9H2,1-3H3/b17-10+
InChIKeyZTJHDKRCXGNYMS-LICLKQGHSA-N
XLogP3.21
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-2-[[(3S)-2-oxoazepan-3-yl]iminomethyl]cyclohexane-1,3-dione
CID 7431503
2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
CID 7072928
2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7437737
2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7066092
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium
CID 7431560
(2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid
CID 6973616
(2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate
CID 6973613
cyclohexyl-[3-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]propyl]azanium
CID 7369965
1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide
CID 3555444
5,5-dimethyl-2-(3-methylbutyl)cyclohexane-1,3-dione
CID 71332501
2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7103664
2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7358649

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione (CID 7431566) is 5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione is CC1CCC(/N=C/C2C(=O)CC(C)(C)CC2=O)CC1.
What is the InChIKey of 5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione?
The InChIKey is ZTJHDKRCXGNYMS-LICLKQGHSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11-4-6-12(7-5-11)17-10-13-14(18)8-16(2,3)9-15(13)19/h10-13H,4-9H2,1-3H3/b17-10+.
What are the key properties of 5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione?
5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione has a molecular weight of 263.38 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 7431566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).