1-(1-methoxycyclobutyl)but-3-yn-2-one

C9H12O2 — CID 103558857

IUPAC1-(1-methoxycyclobutyl)but-3-yn-2-one
SMILESC#CC(=O)CC1(OC)CCC1
InChIInChI=1S/C9H12O2/c1-3-8(10)7-9(11-2)5-4-6-9/h1H,4-7H2,2H3
InChIKeyAUFVQMZSAQCAJT-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.15
Rot. Bonds3

About 1-(1-methoxycyclobutyl)but-3-yn-2-one

1-(1-methoxycyclobutyl)but-3-yn-2-one (PubChem CID 103558857) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-(1-methoxycyclobutyl)but-3-yn-2-one.

Molecular Properties

Compound Name1-(1-methoxycyclobutyl)but-3-yn-2-one
PubChem CID103558857
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-(1-methoxycyclobutyl)but-3-yn-2-one
SMILESC#CC(=O)CC1(OC)CCC1
InChIInChI=1S/C9H12O2/c1-3-8(10)7-9(11-2)5-4-6-9/h1H,4-7H2,2H3
InChIKeyAUFVQMZSAQCAJT-UHFFFAOYSA-N
XLogP1.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclobutyl-2-(1-methoxycyclobutyl)ethanone
CID 103558973
1-cyclohexyl-2-(1-methoxycyclobutyl)ethanone
CID 103558733
2-(1-methoxycyclobutyl)acetohydrazide
CID 103555801
1-[2-(1-methoxycyclobutyl)acetyl]azetidine-3-carboxylic acid
CID 103555656
1-(1-methoxycyclobutyl)-5-methylhex-5-en-2-one
CID 103558952
2-(1-methoxycyclobutyl)-1-(oxolan-3-yl)ethanone
CID 103558815
methyl 2-[[2-(1-methoxycyclobutyl)acetyl]-methylamino]acetate
CID 103520057
1-(3-amino-3-methylazetidin-1-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103558366
N-(2-amino-2-oxoethoxy)-2-(1-methoxycyclobutyl)acetamide
CID 103526839
2-[[2-(1-methoxycyclobutyl)acetyl]amino]-2-methylpropanoic acid
CID 103555577
2-(1-methoxycyclobutyl)-N-(2-methylpropoxy)acetamide
CID 103525817
2-[1-[[2-(1-methoxycyclobutyl)acetyl]amino]cyclobutyl]acetic acid
CID 103555716

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclobutyl)but-3-yn-2-one?
The IUPAC name of 1-(1-methoxycyclobutyl)but-3-yn-2-one (CID 103558857) is 1-(1-methoxycyclobutyl)but-3-yn-2-one.
What is the SMILES notation for 1-(1-methoxycyclobutyl)but-3-yn-2-one?
The canonical SMILES for 1-(1-methoxycyclobutyl)but-3-yn-2-one is C#CC(=O)CC1(OC)CCC1.
What is the InChIKey of 1-(1-methoxycyclobutyl)but-3-yn-2-one?
The InChIKey is AUFVQMZSAQCAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-8(10)7-9(11-2)5-4-6-9/h1H,4-7H2,2H3.
What are the key properties of 1-(1-methoxycyclobutyl)but-3-yn-2-one?
1-(1-methoxycyclobutyl)but-3-yn-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclobutyl)but-3-yn-2-one is sourced from PubChem (CID 103558857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).