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

C13H18O3 — CID 71188513

IUPAC(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
SMILESCC(=O)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C
InChIInChI=1S/C13H18O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,11,15H,7H2,1-4H3/b6-5+/t11-/m0/s1
InChIKeyIJMNXZHEDVWINS-QRGHLMKCSA-N
MW222.28 g/mol
LogP1.81
Rot. Bonds2

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

(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one (PubChem CID 71188513) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
PubChem CID71188513
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
SMILESCC(=O)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C
InChIInChI=1S/C13H18O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,11,15H,7H2,1-4H3/b6-5+/t11-/m0/s1
InChIKeyIJMNXZHEDVWINS-QRGHLMKCSA-N
XLogP1.81
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 ≤ 51.81
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 (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
The IUPAC name of (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one (CID 71188513) is (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one is CC(=O)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C.
What is the InChIKey of (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
The InChIKey is IJMNXZHEDVWINS-QRGHLMKCSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,11,15H,7H2,1-4H3/b6-5+/t11-/m0/s1.
What are the key properties of (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one?
(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one has a molecular weight of 222.28 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 71188513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).