3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

C11H14O2 — CID 85377420

IUPAC3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC#CC1=C(C)C(=O)C(O)CC1(C)C
InChIInChI=1S/C11H14O2/c1-5-8-7(2)10(13)9(12)6-11(8,3)4/h1,9,12H,6H2,2-4H3
InChIKeyXZPAHFIDGRLQGA-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.30
Rot. Bonds

About 3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 85377420) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID85377420
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC#CC1=C(C)C(=O)C(O)CC1(C)C
InChIInChI=1S/C11H14O2/c1-5-8-7(2)10(13)9(12)6-11(8,3)4/h1,9,12H,6H2,2-4H3
InChIKeyXZPAHFIDGRLQGA-UHFFFAOYSA-N
XLogP1.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-2,4,4-trimethyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-one
CID 143126972
6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
CID 71188518
(4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one
CID 58913857
6-hydroxy-3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one;6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 157161470
6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 57123282
6-hydroxy-3-[(1E,7E,9E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 173468396
6-hydroxy-3-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 6437645
6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 6444106
(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,16,20-tetramethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 11028686
6-hydroxy-3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 57141646
(4S)-4-hydroxy-3-methoxy-2,6,6-trimethylcyclohex-2-en-1-one
CID 58913849
(6S)-6-hydroxy-2,4,4-trimethyl-3-[(E)-2-tributylstannylethenyl]cyclohex-2-en-1-one
CID 10928786

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one (CID 85377420) is 3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one is C#CC1=C(C)C(=O)C(O)CC1(C)C.
What is the InChIKey of 3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is XZPAHFIDGRLQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-5-8-7(2)10(13)9(12)6-11(8,3)4/h1,9,12H,6H2,2-4H3.
What are the key properties of 3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one?
3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 178.23 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 85377420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).