3-(cyclobutylmethylidene)octan-2-one

C13H22O — CID 68528900

IUPAC3-(cyclobutylmethylidene)octan-2-one
SMILESCCCCCC(=CC1CCC1)C(C)=O
InChIInChI=1S/C13H22O/c1-3-4-5-9-13(11(2)14)10-12-7-6-8-12/h10,12H,3-9H2,1-2H3
InChIKeyJUZBOLFZLGZHSS-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds6

About 3-(cyclobutylmethylidene)octan-2-one

3-(cyclobutylmethylidene)octan-2-one (PubChem CID 68528900) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-(cyclobutylmethylidene)octan-2-one.

Molecular Properties

Compound Name3-(cyclobutylmethylidene)octan-2-one
PubChem CID68528900
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-(cyclobutylmethylidene)octan-2-one
SMILESCCCCCC(=CC1CCC1)C(C)=O
InChIInChI=1S/C13H22O/c1-3-4-5-9-13(11(2)14)10-12-7-6-8-12/h10,12H,3-9H2,1-2H3
InChIKeyJUZBOLFZLGZHSS-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-(cyclopropylmethylidene)nonan-3-one
CID 25063160
3-(cyclohex-3-en-1-ylmethylidene)octan-2-one
CID 68525382
[(Z)-2-propylhept-1-enyl]cyclopentane
CID 134978984
ethyl (2E)-2-(cyclohexylmethylidene)hexanoate
CID 10752447
(2E)-2-(cyclohexylmethylidene)-N-phenyloctanamide
CID 15687746
1-cyclobutyldodecan-1-one
CID 115811550
(E)-3-acetyltridec-2-enoic acid
CID 87707693
N-cyclobutylhexadecanamide
CID 67041463
N-cyclobutylicosanamide
CID 10384249
cyclohexane;heptan-2-one
CID 159731064
butyl 3-cyclohexyl-2-methylprop-2-enoate
CID 67443261
cyclopentanecarbaldehyde;methyl heptanoate
CID 143522930

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethylidene)octan-2-one?
The IUPAC name of 3-(cyclobutylmethylidene)octan-2-one (CID 68528900) is 3-(cyclobutylmethylidene)octan-2-one.
What is the SMILES notation for 3-(cyclobutylmethylidene)octan-2-one?
The canonical SMILES for 3-(cyclobutylmethylidene)octan-2-one is CCCCCC(=CC1CCC1)C(C)=O.
What is the InChIKey of 3-(cyclobutylmethylidene)octan-2-one?
The InChIKey is JUZBOLFZLGZHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-3-4-5-9-13(11(2)14)10-12-7-6-8-12/h10,12H,3-9H2,1-2H3.
What are the key properties of 3-(cyclobutylmethylidene)octan-2-one?
3-(cyclobutylmethylidene)octan-2-one has a molecular weight of 194.32 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethylidene)octan-2-one is sourced from PubChem (CID 68528900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).