Cyclobutanone, 3-octyl-

C12H22O — CID 10943105

IUPAC3-octylcyclobutan-1-one
SMILESCCCCCCCCC1CC(=O)C1
InChIInChI=1S/C12H22O/c1-2-3-4-5-6-7-8-11-9-12(13)10-11/h11H,2-10H2,1H3
InChIKeyDCXUUFRIRJVXJX-UHFFFAOYSA-N
MW182.30 g/mol
LogP4.30
Rot. Bonds7

About Cyclobutanone, 3-octyl-

Cyclobutanone, 3-octyl- (PubChem CID 10943105) has the molecular formula C12H22O and a molecular weight of 182.30 g/mol. Its IUPAC name is 3-octylcyclobutan-1-one.

Molecular Properties

Compound NameCyclobutanone, 3-octyl-
PubChem CID10943105
Molecular FormulaC12H22O
Molecular Weight182.30 g/mol
Exact Mass182.17
IUPAC Name3-octylcyclobutan-1-one
SMILESCCCCCCCCC1CC(=O)C1
InChIInChI=1S/C12H22O/c1-2-3-4-5-6-7-8-11-9-12(13)10-11/h11H,2-10H2,1H3
InChIKeyDCXUUFRIRJVXJX-UHFFFAOYSA-N
XLogP4.30
TPSA17.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity143

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.30
LogP ≤ 54.30
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

Muskone
CID 10947
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CID 13572
2-sec-Butyl cyclohexanone
CID 61771
6,10,14-Trimethyl-2-pentadecanone
CID 10408
2-Heptylcyclopentanone
CID 8710
4-Propylcyclohexanone
CID 142482
3-Methyl-2,4-nonanedione
CID 529481
6,10-Dimethylundecan-2-one
CID 95495
2,6,8-Trimethyl-4-nonanone
CID 61057
2-Heptanone, 4,6-dimethyl-
CID 89180
4-Methyl-2-heptanone
CID 94317
3-Methyl-4-octanone
CID 4075149

Frequently Asked Questions

What is the IUPAC name of Cyclobutanone, 3-octyl-?
The IUPAC name of Cyclobutanone, 3-octyl- (CID 10943105) is 3-octylcyclobutan-1-one.
What is the SMILES notation for Cyclobutanone, 3-octyl-?
The canonical SMILES for Cyclobutanone, 3-octyl- is CCCCCCCCC1CC(=O)C1.
What is the InChIKey of Cyclobutanone, 3-octyl-?
The InChIKey is DCXUUFRIRJVXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-11-9-12(13)10-11/h11H,2-10H2,1H3.
What are the key properties of Cyclobutanone, 3-octyl-?
Cyclobutanone, 3-octyl- has a molecular weight of 182.30 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Cyclobutanone, 3-octyl- is sourced from PubChem (CID 10943105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).