(4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one

C13H18O3 — CID 123925443

IUPAC(4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one
SMILESCC(=O)C=CC1=CC(=O)CC(C)(C)[C@@]1(C)O
InChIInChI=1S/C13H18O3/c1-9(14)5-6-10-7-11(15)8-12(2,3)13(10,4)16/h5-7,16H,8H2,1-4H3/t13-/m0/s1
InChIKeyINWVNVRZQKDXQG-ZDUSSCGKSA-N
MW222.28 g/mol
LogP1.81
Rot. Bonds2

About (4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one

(4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one (PubChem CID 123925443) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one
PubChem CID123925443
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one
SMILESCC(=O)C=CC1=CC(=O)CC(C)(C)[C@@]1(C)O
InChIInChI=1S/C13H18O3/c1-9(14)5-6-10-7-11(15)8-12(2,3)13(10,4)16/h5-7,16H,8H2,1-4H3/t13-/m0/s1
InChIKeyINWVNVRZQKDXQG-ZDUSSCGKSA-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'}

Analyze (4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one with MolForge

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Related Compounds

Abscisic Acid
CID 5280896
(+/-)-Abscisic acid
CID 5375199
(2E,4E)-5-(1-Hydroxy-2,6,6-Trimethyl-4-Oxocyclohex-2-En-1-Yl)-3-Methylpenta-2,4-Dienoic Acid
CID 5375200
(S)-(+)-abscisic acid
CID 5702609
(-)-Abscisic acid
CID 643732
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251168
Dehydrovomifoliol
CID 688492
Vomifoliol, (+)-
CID 5280462
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
CID 5280662
(4S)-4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dien-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 44584347
Abscisic aldehyde, (+)-
CID 5282224
5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid
CID 287291

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one?
The IUPAC name of (4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one (CID 123925443) is (4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one?
The canonical SMILES for (4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one is CC(=O)C=CC1=CC(=O)CC(C)(C)[C@@]1(C)O.
What is the InChIKey of (4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one?
The InChIKey is INWVNVRZQKDXQG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(14)5-6-10-7-11(15)8-12(2,3)13(10,4)16/h5-7,16H,8H2,1-4H3/t13-/m0/s1.
What are the key properties of (4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one?
(4R)-4-hydroxy-4,5,5-trimethyl-3-(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 (4R)-4-hydroxy-4,5,5-trimethyl-3-(3-oxobut-1-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 123925443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).