1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one

C12H16O — CID 14379642

IUPAC1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one
SMILESCC12CC3C=CC(C)(C1)C3CC2=O
InChIInChI=1S/C12H16O/c1-11-4-3-8-6-12(2,7-11)10(13)5-9(8)11/h3-4,8-9H,5-7H2,1-2H3
InChIKeyZOMGCUVMOUAAIR-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.57
Rot. Bonds

About 1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one

1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one (PubChem CID 14379642) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one.

Molecular Properties

Compound Name1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one
PubChem CID14379642
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one
SMILESCC12CC3C=CC(C)(C1)C3CC2=O
InChIInChI=1S/C12H16O/c1-11-4-3-8-6-12(2,7-11)10(13)5-9(8)11/h3-4,8-9H,5-7H2,1-2H3
InChIKeyZOMGCUVMOUAAIR-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.57
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

7-(hydroxymethyl)-1-methylbicyclo[2.2.1]hept-5-en-2-one
CID 130037609
1-methyltricyclo[8.2.1.02,9]tridec-11-ene
CID 91123416
(1R,4R)-1,5-dimethylbicyclo[2.2.2]octan-2-one
CID 130834339
1,2,7-trimethyltricyclo[3.2.0.02,7]heptan-3-one
CID 144805594
(1R,4R)-8,8-dimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10678411
4,4,7,7-tetramethylbicyclo[4.1.0]heptan-3-one
CID 86146285
1,8-dimethylbicyclo[2.2.2]octane-2,5-dione
CID 15113068
(1R,6S,9S)-1-methylbicyclo[4.2.1]non-7-en-9-ol
CID 130927406
2,2,7,7-tetramethylbicyclo[3.2.0]hept-3-en-6-one
CID 130037359
1-(1-methyl-2-bicyclo[2.2.1]hept-5-enyl)ethanone
CID 45085861
(1R,2R,4S)-1-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 131846039
1-methyl-8-methylidenebicyclo[2.2.2]oct-5-en-2-one
CID 15628269

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one?
The IUPAC name of 1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one (CID 14379642) is 1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one.
What is the SMILES notation for 1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one?
The canonical SMILES for 1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one is CC12CC3C=CC(C)(C1)C3CC2=O.
What is the InChIKey of 1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one?
The InChIKey is ZOMGCUVMOUAAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-11-4-3-8-6-12(2,7-11)10(13)5-9(8)11/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of 1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one?
1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one has a molecular weight of 176.26 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyltricyclo[4.3.1.03,7]dec-4-en-9-one is sourced from PubChem (CID 14379642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).