2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one

C10H14O — CID 89071277

IUPAC2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one
SMILESC#CC(C)(C)C(=O)[C@@H]1C[C@@H]1C
InChIInChI=1S/C10H14O/c1-5-10(3,4)9(11)8-6-7(8)2/h1,7-8H,6H2,2-4H3/t7-,8+/m0/s1
InChIKeyUDMLPJRZKIXKGS-JGVFFNPUSA-N
MW150.22 g/mol
LogP1.87
Rot. Bonds2

About 2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one

2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one (PubChem CID 89071277) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one
PubChem CID89071277
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one
SMILESC#CC(C)(C)C(=O)[C@@H]1C[C@@H]1C
InChIInChI=1S/C10H14O/c1-5-10(3,4)9(11)8-6-7(8)2/h1,7-8H,6H2,2-4H3/t7-,8+/m0/s1
InChIKeyUDMLPJRZKIXKGS-JGVFFNPUSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.87
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

4-Ethynyl-4-methylcyclohexan-1-one
CID 89446302
4,4-Dimethyl-6-heptyn-2-one
CID 538532
1-[(1S,2S)-2-ethynyl-2-(trifluoromethyl)cyclopropyl]-3-methylbutan-1-one
CID 176437405
4-Ethynyl-6,6-dimethylheptan-2-one
CID 13226602
4-Ethynyl-3,6,6-trimethylheptan-2-one
CID 129812128
(-)-cis-1-Acetyl-3-ethynyl-2,2-dimethylcyclobutane
CID 130879027
1-(2-Fluoro-1-methylcyclopropyl)pent-4-yn-1-one
CID 130899333
3-(2-Methylpropyl)hept-6-yn-2-one
CID 10442054
1-[(1R,2S)-2-ethynylcyclopropyl]pentan-1-one
CID 101155162
1-(2,2-Dimethylcyclopropyl)propan-1-one
CID 14569466
2,2-Dimethyl-1-(2-methylcyclopropyl)-1-propanone
CID 59677149
2,2-Dimethyloct-7-yn-3-one
CID 63656279

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one?
The IUPAC name of 2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one (CID 89071277) is 2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one is C#CC(C)(C)C(=O)[C@@H]1C[C@@H]1C.
What is the InChIKey of 2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one?
The InChIKey is UDMLPJRZKIXKGS-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H14O/c1-5-10(3,4)9(11)8-6-7(8)2/h1,7-8H,6H2,2-4H3/t7-,8+/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one?
2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one has a molecular weight of 150.22 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(1R,2S)-2-methylcyclopropyl]but-3-yn-1-one is sourced from PubChem (CID 89071277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).