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

C13H18O3 — CID 14610402

IUPAC(5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one
SMILESCC(=O)/C=C/[C@@]1(O)C(C)=CCC(=O)C1(C)C
InChIInChI=1S/C13H18O3/c1-9-5-6-11(15)12(3,4)13(9,16)8-7-10(2)14/h5,7-8,16H,6H2,1-4H3/b8-7+/t13-/m1/s1
InChIKeyDQGCBLMFMOHLGX-SBDDDAINSA-N
MW222.28 g/mol
LogP1.81
Rot. Bonds2

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

(5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one (PubChem CID 14610402) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name(5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one
PubChem CID14610402
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one
SMILESCC(=O)/C=C/[C@@]1(O)C(C)=CCC(=O)C1(C)C
InChIInChI=1S/C13H18O3/c1-9-5-6-11(15)12(3,4)13(9,16)8-7-10(2)14/h5,7-8,16H,6H2,1-4H3/b8-7+/t13-/m1/s1
InChIKeyDQGCBLMFMOHLGX-SBDDDAINSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
CID 5280654
Abscisic alcohol
CID 5282225
(4aS,5S)-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 14830797
(6R)-dehydrovomifoliol
CID 688494
4-Hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 13629031
4-Hydroxy-4-[(1E,3Z)-5-hydroxy-3-methyl-1,3-pentadien-1-yl]-3,5,5-trimethyl-2-cyclohexen-1-one
CID 23255986
(6S,9S)-vomifoliol
CID 10537120
(6S,7E,9E,11E)-3-Oxo-13-Apo-Alpha-Caroten-13-One
CID 11312272

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one?
The IUPAC name of (5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one (CID 14610402) is (5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one.
What is the SMILES notation for (5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one?
The canonical SMILES for (5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one is CC(=O)/C=C/[C@@]1(O)C(C)=CCC(=O)C1(C)C.
What is the InChIKey of (5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one?
The InChIKey is DQGCBLMFMOHLGX-SBDDDAINSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-5-6-11(15)12(3,4)13(9,16)8-7-10(2)14/h5,7-8,16H,6H2,1-4H3/b8-7+/t13-/m1/s1.
What are the key properties of (5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one?
(5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-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 (5R)-5-hydroxy-4,6,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-one is sourced from PubChem (CID 14610402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).