trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one

C12H18O — CID 10035179

IUPACtrans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one
SMILESC#CCC[C@]1(C)C(=O)CCC[C@H]1C
InChIInChI=1S/C12H18O/c1-4-5-9-12(3)10(2)7-6-8-11(12)13/h1,10H,5-9H2,2-3H3/t10-,12+/m1/s1
InChIKeyUWZLYKHIYMCERT-PWSUYJOCSA-N
MW178.28 g/mol
LogP2.80
Rot. Bonds2

About trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one

trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one (PubChem CID 10035179) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one
PubChem CID10035179
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Nametrans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one
SMILESC#CCC[C@]1(C)C(=O)CCC[C@H]1C
InChIInChI=1S/C12H18O/c1-4-5-9-12(3)10(2)7-6-8-11(12)13/h1,10H,5-9H2,2-3H3/t10-,12+/m1/s1
InChIKeyUWZLYKHIYMCERT-PWSUYJOCSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-2-(3-oxobutyl)cyclohexan-1-one
CID 536789
2,3-dimethyl-2-octylcyclohexan-1-one
CID 66609524
cis-(2R,3R)-2,3-dimethyl-2-[(Z)-3-methylpent-2-en-4-ynyl]cyclohexan-1-one
CID 101485696
trans-(2S,3R)-2,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexan-1-one
CID 25180218
2-amino-2,3-dimethylcyclohexan-1-one
CID 141130912
1-but-3-ynyl-2-methylcyclopentan-1-ol
CID 65050041
2-but-3-ynyl-3-methylcyclopentan-1-one
CID 11275107
1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione
CID 64972576
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
cis-(2R,3R)-2-hydroxy-3-methyl-2-prop-2-enylcyclohexan-1-one
CID 14470980
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one?
The IUPAC name of trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one (CID 10035179) is trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one?
The canonical SMILES for trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one is C#CCC[C@]1(C)C(=O)CCC[C@H]1C.
What is the InChIKey of trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one?
The InChIKey is UWZLYKHIYMCERT-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H18O/c1-4-5-9-12(3)10(2)7-6-8-11(12)13/h1,10H,5-9H2,2-3H3/t10-,12+/m1/s1.
What are the key properties of trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one?
trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one has a molecular weight of 178.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-2-but-3-ynyl-2,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 10035179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).