3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one

C11H17NO3 — CID 135519854

IUPAC3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one
SMILESCCC(CO)/N=C/C1=C(O)CCCC1=O
InChIInChI=1S/C11H17NO3/c1-2-8(7-13)12-6-9-10(14)4-3-5-11(9)15/h6,8,13-14H,2-5,7H2,1H3/b12-6+
InChIKeyOICHVJVMVVMPKP-WUXMJOGZSA-N
MW211.26 g/mol
LogP1.39
Rot. Bonds4

About 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one

3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one (PubChem CID 135519854) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one
PubChem CID135519854
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one
SMILESCCC(CO)/N=C/C1=C(O)CCCC1=O
InChIInChI=1S/C11H17NO3/c1-2-8(7-13)12-6-9-10(14)4-3-5-11(9)15/h6,8,13-14H,2-5,7H2,1H3/b12-6+
InChIKeyOICHVJVMVVMPKP-WUXMJOGZSA-N
XLogP1.39
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.39
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 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one (CID 135519854) is 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one is CCC(CO)/N=C/C1=C(O)CCCC1=O.
What is the InChIKey of 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one?
The InChIKey is OICHVJVMVVMPKP-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-8(7-13)12-6-9-10(14)4-3-5-11(9)15/h6,8,13-14H,2-5,7H2,1H3/b12-6+.
What are the key properties of 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one has a molecular weight of 211.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135519854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).