(6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one

C13H16O — CID 134885629

IUPAC(6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
SMILESC#C[C@@H](C)[C@@]1(C)C=C(C)C=C(C)C1=O
InChIInChI=1S/C13H16O/c1-6-11(4)13(5)8-9(2)7-10(3)12(13)14/h1,7-8,11H,2-5H3/t11-,13-/m1/s1
InChIKeyUHBLUVVATNFPIT-DGCLKSJQSA-N
MW188.27 g/mol
LogP2.74
Rot. Bonds1

About (6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one

(6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one (PubChem CID 134885629) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
PubChem CID134885629
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
SMILESC#C[C@@H](C)[C@@]1(C)C=C(C)C=C(C)C1=O
InChIInChI=1S/C13H16O/c1-6-11(4)13(5)8-9(2)7-10(3)12(13)14/h1,7-8,11H,2-5H3/t11-,13-/m1/s1
InChIKeyUHBLUVVATNFPIT-DGCLKSJQSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-6-[(2S)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 134885642
5,7-dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 101200926
3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal
CID 13237588
2-[(2R)-but-3-yn-2-yl]-2-methylcyclohexane-1,3-dione
CID 125484295
4-methoxy-2,6,6-trimethylcyclohexa-2,4-dien-1-one
CID 13244188
(4S)-4-(dichloromethyl)-2,4,5-trimethylcyclohexa-2,5-dien-1-one
CID 849567
3-fluorobut-1-yne;fluoromethane
CID 91026864
(5R,6S)-5,6-dihydroxy-2,6-dimethylcyclohex-2-ene-1,4-dione
CID 131004983
1,3-dimethyl-1-[(Z)-pent-3-en-2-yl]naphthalen-2-one
CID 177431210
1,3-dimethyl-1-[(E)-pent-3-en-2-yl]naphthalen-2-one
CID 132585018
1-methyl-2-(2-methylbut-3-ynyl)benzene
CID 123657846
1,3,5-trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride
CID 88606925

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of (6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one (CID 134885629) is (6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for (6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one is C#C[C@@H](C)[C@@]1(C)C=C(C)C=C(C)C1=O.
What is the InChIKey of (6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one?
The InChIKey is UHBLUVVATNFPIT-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H16O/c1-6-11(4)13(5)8-9(2)7-10(3)12(13)14/h1,7-8,11H,2-5H3/t11-,13-/m1/s1.
What are the key properties of (6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one?
(6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one has a molecular weight of 188.27 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(2R)-but-3-yn-2-yl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 134885629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).