1-(4-methoxyoxan-4-yl)pent-3-yn-1-one

C11H16O3 — CID 116748548

IUPAC1-(4-methoxyoxan-4-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)C1(OC)CCOCC1
InChIInChI=1S/C11H16O3/c1-3-4-5-10(12)11(13-2)6-8-14-9-7-11/h5-9H2,1-2H3
InChIKeyJLBARYAMTJTGHS-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.16
Rot. Bonds3

About 1-(4-methoxyoxan-4-yl)pent-3-yn-1-one

1-(4-methoxyoxan-4-yl)pent-3-yn-1-one (PubChem CID 116748548) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(4-methoxyoxan-4-yl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(4-methoxyoxan-4-yl)pent-3-yn-1-one
PubChem CID116748548
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-(4-methoxyoxan-4-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)C1(OC)CCOCC1
InChIInChI=1S/C11H16O3/c1-3-4-5-10(12)11(13-2)6-8-14-9-7-11/h5-9H2,1-2H3
InChIKeyJLBARYAMTJTGHS-UHFFFAOYSA-N
XLogP1.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyoxan-4-yl)-4-oxobutanoic acid
CID 116774915
1-(4-methoxyoxan-4-yl)pent-4-en-1-one
CID 116748516
1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone
CID 116748604
1-(1-methoxycyclobutyl)hex-4-yn-1-one
CID 116706870
1-(4-methoxyoxan-4-yl)hexan-1-one
CID 116748600
1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one
CID 116748551
1-(4-methoxyoxan-4-yl)-2-propoxyethanone
CID 116748657
1-(1-methylcyclopentyl)pent-3-yn-1-one
CID 114964878
1-(4-aminooxan-4-yl)hex-4-yn-1-one
CID 116604779
4-pent-3-ynyloxane-4-carboxylic acid
CID 104808886
1-(1-aminocyclohexyl)pent-3-yn-1-one
CID 116550433
1-(4-methoxyoxan-4-yl)-2-(1,3-thiazol-5-yl)ethanone
CID 116748666

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyoxan-4-yl)pent-3-yn-1-one?
The IUPAC name of 1-(4-methoxyoxan-4-yl)pent-3-yn-1-one (CID 116748548) is 1-(4-methoxyoxan-4-yl)pent-3-yn-1-one.
What is the SMILES notation for 1-(4-methoxyoxan-4-yl)pent-3-yn-1-one?
The canonical SMILES for 1-(4-methoxyoxan-4-yl)pent-3-yn-1-one is CC#CCC(=O)C1(OC)CCOCC1.
What is the InChIKey of 1-(4-methoxyoxan-4-yl)pent-3-yn-1-one?
The InChIKey is JLBARYAMTJTGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-5-10(12)11(13-2)6-8-14-9-7-11/h5-9H2,1-2H3.
What are the key properties of 1-(4-methoxyoxan-4-yl)pent-3-yn-1-one?
1-(4-methoxyoxan-4-yl)pent-3-yn-1-one has a molecular weight of 196.25 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyoxan-4-yl)pent-3-yn-1-one is sourced from PubChem (CID 116748548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).