2-but-2-ynoxycyclopentan-1-one

C9H12O2 — CID 46901141

IUPAC2-but-2-ynoxycyclopentan-1-one
SMILESCC#CCOC1CCCC1=O
InChIInChI=1S/C9H12O2/c1-2-3-7-11-9-6-4-5-8(9)10/h9H,4-7H2,1H3
InChIKeyWHVGSPCIZOGFIE-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.15
Rot. Bonds2

About 2-but-2-ynoxycyclopentan-1-one

2-but-2-ynoxycyclopentan-1-one (PubChem CID 46901141) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-but-2-ynoxycyclopentan-1-one.

Molecular Properties

Compound Name2-but-2-ynoxycyclopentan-1-one
PubChem CID46901141
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-but-2-ynoxycyclopentan-1-one
SMILESCC#CCOC1CCCC1=O
InChIInChI=1S/C9H12O2/c1-2-3-7-11-9-6-4-5-8(9)10/h9H,4-7H2,1H3
InChIKeyWHVGSPCIZOGFIE-UHFFFAOYSA-N
XLogP1.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-propoxycyclohexan-1-one
CID 130629203
(2-oxocyclopentyl) 2-methylpropanoate
CID 118886288
2-but-2-ynoxy-1,3-dithiolane
CID 57227941
2-[(4-methoxyphenyl)methoxy]cyclohexan-1-one
CID 11149013
but-2-ynyl-dimethyl-(2-oxocyclohexyl)azanium
CID 13153048
2-but-3-en-2-yloxycyclopentan-1-one
CID 22572288
1-(4-but-2-ynoxycyclohexyl)ethanone
CID 90903033
ethyl (2-oxocyclohexyl) sulfate
CID 13331543
2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
2-[(2-fluorophenyl)methoxy]cyclohexan-1-one
CID 13476787
2-(2,5-dimethylhexyl)cyclopentan-1-one
CID 54572047
[(1S)-2-oxocyclohexyl] N-tert-butylcarbamate
CID 174690279

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynoxycyclopentan-1-one?
The IUPAC name of 2-but-2-ynoxycyclopentan-1-one (CID 46901141) is 2-but-2-ynoxycyclopentan-1-one.
What is the SMILES notation for 2-but-2-ynoxycyclopentan-1-one?
The canonical SMILES for 2-but-2-ynoxycyclopentan-1-one is CC#CCOC1CCCC1=O.
What is the InChIKey of 2-but-2-ynoxycyclopentan-1-one?
The InChIKey is WHVGSPCIZOGFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-3-7-11-9-6-4-5-8(9)10/h9H,4-7H2,1H3.
What are the key properties of 2-but-2-ynoxycyclopentan-1-one?
2-but-2-ynoxycyclopentan-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxycyclopentan-1-one is sourced from PubChem (CID 46901141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).