1-(cycloocten-1-yl)-3-methylbutan-2-one

C13H22O — CID 147027331

IUPAC1-(cycloocten-1-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)CC1=CCCCCCC1
InChIInChI=1S/C13H22O/c1-11(2)13(14)10-12-8-6-4-3-5-7-9-12/h8,11H,3-7,9-10H2,1-2H3
InChIKeyFEZNDRANGWAMSV-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.88
Rot. Bonds3

About 1-(cycloocten-1-yl)-3-methylbutan-2-one

1-(cycloocten-1-yl)-3-methylbutan-2-one (PubChem CID 147027331) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(cycloocten-1-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(cycloocten-1-yl)-3-methylbutan-2-one
PubChem CID147027331
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-(cycloocten-1-yl)-3-methylbutan-2-one
SMILESCC(C)C(=O)CC1=CCCCCCC1
InChIInChI=1S/C13H22O/c1-11(2)13(14)10-12-8-6-4-3-5-7-9-12/h8,11H,3-7,9-10H2,1-2H3
InChIKeyFEZNDRANGWAMSV-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohexen-1-yl)-3-methylpentan-2-one
CID 116659851
1-(cyclohexen-1-yl)-5-methoxy-3-methylpentan-2-one
CID 116659751
1-(cyclohepten-1-yl)-3-ethylheptan-2-one
CID 91557900
1-(cyclohexen-1-yl)-4-methylhexan-2-one
CID 116659650
methyl 2-(cyclohexen-1-yl)acetate
CID 11051874
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
1-(cyclohexen-1-yl)-6-methylheptan-2-one
CID 116659759
1-(cyclohexen-1-yl)-3-hydroxypropan-2-one
CID 130030095
3-(cyclohexen-1-yl)-2-methylpropanoic acid
CID 54053706
1-(cyclohexen-1-yl)-4-methylheptan-2-one
CID 116659771
methyl 2-[[2-(cyclohexen-1-yl)acetyl]amino]propanoate
CID 63564809
(2S,3R)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 104964499

Frequently Asked Questions

What is the IUPAC name of 1-(cycloocten-1-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(cycloocten-1-yl)-3-methylbutan-2-one (CID 147027331) is 1-(cycloocten-1-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(cycloocten-1-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(cycloocten-1-yl)-3-methylbutan-2-one is CC(C)C(=O)CC1=CCCCCCC1.
What is the InChIKey of 1-(cycloocten-1-yl)-3-methylbutan-2-one?
The InChIKey is FEZNDRANGWAMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-11(2)13(14)10-12-8-6-4-3-5-7-9-12/h8,11H,3-7,9-10H2,1-2H3.
What are the key properties of 1-(cycloocten-1-yl)-3-methylbutan-2-one?
1-(cycloocten-1-yl)-3-methylbutan-2-one has a molecular weight of 194.32 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloocten-1-yl)-3-methylbutan-2-one is sourced from PubChem (CID 147027331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).