4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one

C13H18O3 — CID 5371378

IUPAC4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
SMILESCC(=O)/C=C/C1(O)C(C)=CC(=O)C(C)C1C
InChIInChI=1S/C13H18O3/c1-8-7-12(15)10(3)11(4)13(8,16)6-5-9(2)14/h5-7,10-11,16H,1-4H3/b6-5+
InChIKeyIDUJXWVBKIRUFN-AATRIKPKSA-N
MW222.28 g/mol
LogP1.66
Rot. Bonds2

About 4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one

4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one (PubChem CID 5371378) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
PubChem CID5371378
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
SMILESCC(=O)/C=C/C1(O)C(C)=CC(=O)C(C)C1C
InChIInChI=1S/C13H18O3/c1-8-7-12(15)10(3)11(4)13(8,16)6-5-9(2)14/h5-7,10-11,16H,1-4H3/b6-5+
InChIKeyIDUJXWVBKIRUFN-AATRIKPKSA-N
XLogP1.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one (CID 5371378) is 4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one is CC(=O)/C=C/C1(O)C(C)=CC(=O)C(C)C1C.
What is the InChIKey of 4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
The InChIKey is IDUJXWVBKIRUFN-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18O3/c1-8-7-12(15)10(3)11(4)13(8,16)6-5-9(2)14/h5-7,10-11,16H,1-4H3/b6-5+.
What are the key properties of 4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one has a molecular weight of 222.28 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5,6-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 5371378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).