1-(oxan-2-yl)hex-5-yn-1-one

C11H16O2 — CID 115798623

IUPAC1-(oxan-2-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)C1CCCCO1
InChIInChI=1S/C11H16O2/c1-2-3-4-7-10(12)11-8-5-6-9-13-11/h1,11H,3-9H2
InChIKeyYNHMCYKSZCCQEN-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.93
Rot. Bonds4

About 1-(oxan-2-yl)hex-5-yn-1-one

1-(oxan-2-yl)hex-5-yn-1-one (PubChem CID 115798623) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(oxan-2-yl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-(oxan-2-yl)hex-5-yn-1-one
PubChem CID115798623
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(oxan-2-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)C1CCCCO1
InChIInChI=1S/C11H16O2/c1-2-3-4-7-10(12)11-8-5-6-9-13-11/h1,11H,3-9H2
InChIKeyYNHMCYKSZCCQEN-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)hex-5-yn-1-one?
The IUPAC name of 1-(oxan-2-yl)hex-5-yn-1-one (CID 115798623) is 1-(oxan-2-yl)hex-5-yn-1-one.
What is the SMILES notation for 1-(oxan-2-yl)hex-5-yn-1-one?
The canonical SMILES for 1-(oxan-2-yl)hex-5-yn-1-one is C#CCCCC(=O)C1CCCCO1.
What is the InChIKey of 1-(oxan-2-yl)hex-5-yn-1-one?
The InChIKey is YNHMCYKSZCCQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-3-4-7-10(12)11-8-5-6-9-13-11/h1,11H,3-9H2.
What are the key properties of 1-(oxan-2-yl)hex-5-yn-1-one?
1-(oxan-2-yl)hex-5-yn-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)hex-5-yn-1-one is sourced from PubChem (CID 115798623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).