6-cyclooct-2-yn-1-ylhexan-2-one

C14H22O — CID 129203474

IUPAC6-cyclooct-2-yn-1-ylhexan-2-one
SMILESCC(=O)CCCCC1C#CCCCCC1
InChIInChI=1S/C14H22O/c1-13(15)9-7-8-12-14-10-5-3-2-4-6-11-14/h14H,2-5,7-10,12H2,1H3
InChIKeyGEGBJWHSXOYKQR-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.72
Rot. Bonds5

About 6-cyclooct-2-yn-1-ylhexan-2-one

6-cyclooct-2-yn-1-ylhexan-2-one (PubChem CID 129203474) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 6-cyclooct-2-yn-1-ylhexan-2-one.

Molecular Properties

Compound Name6-cyclooct-2-yn-1-ylhexan-2-one
PubChem CID129203474
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name6-cyclooct-2-yn-1-ylhexan-2-one
SMILESCC(=O)CCCCC1C#CCCCCC1
InChIInChI=1S/C14H22O/c1-13(15)9-7-8-12-14-10-5-3-2-4-6-11-14/h14H,2-5,7-10,12H2,1H3
InChIKeyGEGBJWHSXOYKQR-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-cycloheptyloxyhexan-2-one
CID 61069930
5-cyclopentylpentan-2-one
CID 18433881
cyclohexane;heptan-2-one
CID 159731064
3-iodocyclooctyne
CID 174879521
2-cyclooct-2-yn-1-ylbutanoic acid
CID 141424698
1-cyclobutylheptane-1,6-dione
CID 59531069
10-(2-butylcyclopentyl)decan-2-one
CID 71171350
1-cyclobutylnonane-1,8-dione
CID 70928486
(2R)-2-[(1S)-cyclooct-2-yn-1-yl]-2-hydroxyacetic acid
CID 124561894
pentadecane-2,14-dione
CID 10966641
docosane-2,21-dione
CID 537416
6-(thiolan-3-yl)hexan-2-one
CID 91581378

Frequently Asked Questions

What is the IUPAC name of 6-cyclooct-2-yn-1-ylhexan-2-one?
The IUPAC name of 6-cyclooct-2-yn-1-ylhexan-2-one (CID 129203474) is 6-cyclooct-2-yn-1-ylhexan-2-one.
What is the SMILES notation for 6-cyclooct-2-yn-1-ylhexan-2-one?
The canonical SMILES for 6-cyclooct-2-yn-1-ylhexan-2-one is CC(=O)CCCCC1C#CCCCCC1.
What is the InChIKey of 6-cyclooct-2-yn-1-ylhexan-2-one?
The InChIKey is GEGBJWHSXOYKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-13(15)9-7-8-12-14-10-5-3-2-4-6-11-14/h14H,2-5,7-10,12H2,1H3.
What are the key properties of 6-cyclooct-2-yn-1-ylhexan-2-one?
6-cyclooct-2-yn-1-ylhexan-2-one has a molecular weight of 206.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclooct-2-yn-1-ylhexan-2-one is sourced from PubChem (CID 129203474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).