1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone

C10H14O — CID 130879027

IUPAC1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone
SMILESC#C[C@H]1C[C@@H](C(C)=O)C1(C)C
InChIInChI=1S/C10H14O/c1-5-8-6-9(7(2)11)10(8,3)4/h1,8-9H,6H2,2-4H3/t8-,9-/m0/s1
InChIKeyWBBSSZJPIAKHQQ-IUCAKERBSA-N
MW150.22 g/mol
LogP1.87
Rot. Bonds1

About 1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone

1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone (PubChem CID 130879027) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone.

Molecular Properties

Compound Name1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone
PubChem CID130879027
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone
SMILESC#C[C@H]1C[C@@H](C(C)=O)C1(C)C
InChIInChI=1S/C10H14O/c1-5-8-6-9(7(2)11)10(8,3)4/h1,8-9H,6H2,2-4H3/t8-,9-/m0/s1
InChIKeyWBBSSZJPIAKHQQ-IUCAKERBSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone?
The IUPAC name of 1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone (CID 130879027) is 1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone.
What is the SMILES notation for 1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone?
The canonical SMILES for 1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone is C#C[C@H]1C[C@@H](C(C)=O)C1(C)C.
What is the InChIKey of 1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone?
The InChIKey is WBBSSZJPIAKHQQ-IUCAKERBSA-N. The full InChI is InChI=1S/C10H14O/c1-5-8-6-9(7(2)11)10(8,3)4/h1,8-9H,6H2,2-4H3/t8-,9-/m0/s1.
What are the key properties of 1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone?
1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone has a molecular weight of 150.22 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-ethynyl-2,2-dimethylcyclobutyl]ethanone is sourced from PubChem (CID 130879027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).