4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one

C11H16O2 — CID 170046394

IUPAC4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one
SMILESCC(C)C(=O)C#CC1(C)CCCO1
InChIInChI=1S/C11H16O2/c1-9(2)10(12)5-7-11(3)6-4-8-13-11/h9H,4,6,8H2,1-3H3
InChIKeyGITYPNNGDLGGAF-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.78
Rot. Bonds1

About 4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one

4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one (PubChem CID 170046394) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one.

Molecular Properties

Compound Name4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one
PubChem CID170046394
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one
SMILESCC(C)C(=O)C#CC1(C)CCCO1
InChIInChI=1S/C11H16O2/c1-9(2)10(12)5-7-11(3)6-4-8-13-11/h9H,4,6,8H2,1-3H3
InChIKeyGITYPNNGDLGGAF-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one?
The IUPAC name of 4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one (CID 170046394) is 4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one.
What is the SMILES notation for 4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one?
The canonical SMILES for 4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one is CC(C)C(=O)C#CC1(C)CCCO1.
What is the InChIKey of 4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one?
The InChIKey is GITYPNNGDLGGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(2)10(12)5-7-11(3)6-4-8-13-11/h9H,4,6,8H2,1-3H3.
What are the key properties of 4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one?
4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one has a molecular weight of 180.25 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methyloxolan-2-yl)pent-1-yn-3-one is sourced from PubChem (CID 170046394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).