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

C13H21NO3 — CID 7335117

IUPAC2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC[C@@H](CO)/N=C/C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H21NO3/c1-4-9(8-15)14-7-10-11(16)5-13(2,3)6-12(10)17/h7,9-10,15H,4-6,8H2,1-3H3/b14-7+/t9-/m0/s1
InChIKeyYDHUQFMVPGVHTP-DUJAKZANSA-N
MW239.31 g/mol
LogP1.40
Rot. Bonds4

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

2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7335117) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7335117
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC[C@@H](CO)/N=C/C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H21NO3/c1-4-9(8-15)14-7-10-11(16)5-13(2,3)6-12(10)17/h7,9-10,15H,4-6,8H2,1-3H3/b14-7+/t9-/m0/s1
InChIKeyYDHUQFMVPGVHTP-DUJAKZANSA-N
XLogP1.40
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione (CID 7335117) is 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione is CC[C@@H](CO)/N=C/C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is YDHUQFMVPGVHTP-DUJAKZANSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-9(8-15)14-7-10-11(16)5-13(2,3)6-12(10)17/h7,9-10,15H,4-6,8H2,1-3H3/b14-7+/t9-/m0/s1.
What are the key properties of 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 239.31 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7335117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).