2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C15H25NO3 — CID 135435903

IUPAC2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/C(=N\C(CC)CO)C1=C(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/h10,17-18H,5-9H2,1-4H3/b16-11+
InChIKeyOKDDCKVDAKBZJS-LFIBNONCSA-N
MW267.37 g/mol
LogP2.81
Rot. Bonds5

About 2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135435903) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135435903
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/C(=N\C(CC)CO)C1=C(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/h10,17-18H,5-9H2,1-4H3/b16-11+
InChIKeyOKDDCKVDAKBZJS-LFIBNONCSA-N
XLogP2.81
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135435903) is 2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC/C(=N\C(CC)CO)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is OKDDCKVDAKBZJS-LFIBNONCSA-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/h10,17-18H,5-9H2,1-4H3/b16-11+.
What are the key properties of 2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 267.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-ethyl-N-(1-hydroxybutan-2-yl)carbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135435903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).