1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one

C13H22O — CID 114966956

IUPAC1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one
SMILESCCCCCC(=O)C1C2CCCCC21
InChIInChI=1S/C13H22O/c1-2-3-4-9-12(14)13-10-7-5-6-8-11(10)13/h10-11,13H,2-9H2,1H3
InChIKeyRWEHNXLELCRTJX-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.57
Rot. Bonds5

About 1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one

1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one (PubChem CID 114966956) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one.

Molecular Properties

Compound Name1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one
PubChem CID114966956
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one
SMILESCCCCCC(=O)C1C2CCCCC21
InChIInChI=1S/C13H22O/c1-2-3-4-9-12(14)13-10-7-5-6-8-11(10)13/h10-11,13H,2-9H2,1H3
InChIKeyRWEHNXLELCRTJX-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one
CID 114965091
1-cyclohexyldecan-1-one
CID 63409715
1-cycloheptylpentan-1-one
CID 65399298
1-cyclobutyldodecan-1-one
CID 115811550
1-(7-bicyclo[4.1.0]heptanyl)-3-methylsulfonylpropan-1-one
CID 114969604
1-(7-bicyclo[4.1.0]heptanyl)hex-4-yn-1-one
CID 115801586
1-(1,1-dioxothian-2-yl)hexan-1-one
CID 114967006
1-(oxan-2-yl)nonan-1-one
CID 114966896
1-(2,2-dimethylcyclohexyl)hexan-1-one
CID 107186772
1-cyclopentylheptadecan-2-one
CID 142770613
1-cyclopentylundecan-2-one
CID 114966416
1-(2-methylcyclopentyl)hexan-1-one
CID 107186773

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one?
The IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one (CID 114966956) is 1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one.
What is the SMILES notation for 1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one?
The canonical SMILES for 1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one is CCCCCC(=O)C1C2CCCCC21.
What is the InChIKey of 1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one?
The InChIKey is RWEHNXLELCRTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-2-3-4-9-12(14)13-10-7-5-6-8-11(10)13/h10-11,13H,2-9H2,1H3.
What are the key properties of 1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one?
1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.1.0]heptanyl)hexan-1-one is sourced from PubChem (CID 114966956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).