1-ethynyl-3-propan-2-ylcyclobutane

C9H14 — CID 176753100

IUPAC1-ethynyl-3-propan-2-ylcyclobutane
SMILESC#CC1CC(C(C)C)C1
InChIInChI=1S/C9H14/c1-4-8-5-9(6-8)7(2)3/h1,7-9H,5-6H2,2-3H3
InChIKeyCSQLUZSSLASBAR-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.30
Rot. Bonds1

About 1-ethynyl-3-propan-2-ylcyclobutane

1-ethynyl-3-propan-2-ylcyclobutane (PubChem CID 176753100) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 1-ethynyl-3-propan-2-ylcyclobutane.

Molecular Properties

Compound Name1-ethynyl-3-propan-2-ylcyclobutane
PubChem CID176753100
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name1-ethynyl-3-propan-2-ylcyclobutane
SMILESC#CC1CC(C(C)C)C1
InChIInChI=1S/C9H14/c1-4-8-5-9(6-8)7(2)3/h1,7-9H,5-6H2,2-3H3
InChIKeyCSQLUZSSLASBAR-UHFFFAOYSA-N
XLogP2.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(But-3-yn-1-yl)cyclobutane
CID 54132691
4-Methylhept-1-yne
CID 529266
(2-Methylbut-3-yn-1-yl)cyclobutane
CID 167719771
1-Heptyne, 5-methyl-
CID 529267
1,2-Diethynylcyclobutane
CID 12716156
1-Ethynyl-1-fluoro-3-propan-2-ylcyclobutane
CID 170047703
3,4-Dimethylhex-1-yne
CID 529270
1-Hexyne, 4,5-dimethyl
CID 529273
(5S)-5-methylhept-1-yne
CID 11159307
(1R,2S)-1,2-Diethynylcyclobutane
CID 12716157
Cyclobutane, 2-ethynyl-1,1,3,3-tetramethyl-
CID 144183
[(2S)-2-fluorobut-3-yn-2-yl]cyclobutane
CID 129450746

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-propan-2-ylcyclobutane?
The IUPAC name of 1-ethynyl-3-propan-2-ylcyclobutane (CID 176753100) is 1-ethynyl-3-propan-2-ylcyclobutane.
What is the SMILES notation for 1-ethynyl-3-propan-2-ylcyclobutane?
The canonical SMILES for 1-ethynyl-3-propan-2-ylcyclobutane is C#CC1CC(C(C)C)C1.
What is the InChIKey of 1-ethynyl-3-propan-2-ylcyclobutane?
The InChIKey is CSQLUZSSLASBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-4-8-5-9(6-8)7(2)3/h1,7-9H,5-6H2,2-3H3.
What are the key properties of 1-ethynyl-3-propan-2-ylcyclobutane?
1-ethynyl-3-propan-2-ylcyclobutane has a molecular weight of 122.21 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-propan-2-ylcyclobutane is sourced from PubChem (CID 176753100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).