2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione

C13H21NO2 — CID 7437737

IUPAC2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC[C@H](C)/N=C/C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H21NO2/c1-5-9(2)14-8-10-11(15)6-13(3,4)7-12(10)16/h8-10H,5-7H2,1-4H3/b14-8+/t9-/m0/s1
InChIKeyVHSQFJLQCWFKCI-PFMRQGHBSA-N
MW223.32 g/mol
LogP2.43
Rot. Bonds3

About 2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione

2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7437737) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7437737
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC[C@H](C)/N=C/C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H21NO2/c1-5-9(2)14-8-10-11(15)6-13(3,4)7-12(10)16/h8-10H,5-7H2,1-4H3/b14-8+/t9-/m0/s1
InChIKeyVHSQFJLQCWFKCI-PFMRQGHBSA-N
XLogP2.43
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.43
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'}

Analyze 2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione with MolForge

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Related Compounds

methyl (1S)-5-[[(2S)-butan-2-yl]iminomethyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
CID 7335074
5-[[(2R)-butan-2-yl]iminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6944525
(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
2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
CID 7072928
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium
CID 7431560
5,5-dimethyl-2-(3-methylbutyl)cyclohexane-1,3-dione
CID 71332501
2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7066092
5,5-dimethyl-2-[(4-methylcyclohexyl)iminomethyl]cyclohexane-1,3-dione
CID 7431566
2-[2-(4-hydroxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7103664
5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione
CID 7071490
2-[2-(4-methoxyphenyl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7358649

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione (CID 7437737) is 2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione is CC[C@H](C)/N=C/C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is VHSQFJLQCWFKCI-PFMRQGHBSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-9(2)14-8-10-11(15)6-13(3,4)7-12(10)16/h8-10H,5-7H2,1-4H3/b14-8+/t9-/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 223.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7437737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).