2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione

C15H25NO3 — CID 7099294

IUPAC2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC/C(=N\[C@H](CC)CO)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C15H25NO3/c1-5-10(9-17)16-11(6-2)14-12(18)7-15(3,4)8-13(14)19/h10,14,17H,5-9H2,1-4H3/b16-11+/t10-/m1/s1
InChIKeyDVYKQRDTHFVJLD-ILJRITOVSA-N
MW267.37 g/mol
LogP2.18
Rot. Bonds5

About 2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione

2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7099294) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7099294
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC/C(=N\[C@H](CC)CO)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C15H25NO3/c1-5-10(9-17)16-11(6-2)14-12(18)7-15(3,4)8-13(14)19/h10,14,17H,5-9H2,1-4H3/b16-11+/t10-/m1/s1
InChIKeyDVYKQRDTHFVJLD-ILJRITOVSA-N
XLogP2.18
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.18
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-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 7099294) is 2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione is CC/C(=N\[C@H](CC)CO)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is DVYKQRDTHFVJLD-ILJRITOVSA-N. The full InChI is InChI=1S/C15H25NO3/c1-5-10(9-17)16-11(6-2)14-12(18)7-15(3,4)8-13(14)19/h10,14,17H,5-9H2,1-4H3/b16-11+/t10-/m1/s1.
What are the key properties of 2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 267.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-ethyl-N-[(2R)-1-hydroxybutan-2-yl]carbonimidoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7099294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).