1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one

C10H14O3 — CID 66688507

IUPAC1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one
SMILESCC#CC(=O)C1CC(OC)(OC)C1
InChIInChI=1S/C10H14O3/c1-4-5-9(11)8-6-10(7-8,12-2)13-3/h8H,6-7H2,1-3H3
InChIKeyCMKPHQYBNKXFJO-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.98
Rot. Bonds3

About 1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one

1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one (PubChem CID 66688507) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one
PubChem CID66688507
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one
SMILESCC#CC(=O)C1CC(OC)(OC)C1
InChIInChI=1S/C10H14O3/c1-4-5-9(11)8-6-10(7-8,12-2)13-3/h8H,6-7H2,1-3H3
InChIKeyCMKPHQYBNKXFJO-UHFFFAOYSA-N
XLogP0.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one?
The IUPAC name of 1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one (CID 66688507) is 1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one.
What is the SMILES notation for 1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one?
The canonical SMILES for 1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one is CC#CC(=O)C1CC(OC)(OC)C1.
What is the InChIKey of 1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one?
The InChIKey is CMKPHQYBNKXFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-5-9(11)8-6-10(7-8,12-2)13-3/h8H,6-7H2,1-3H3.
What are the key properties of 1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one?
1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one has a molecular weight of 182.22 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethoxycyclobutyl)but-2-yn-1-one is sourced from PubChem (CID 66688507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).