1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one

C14H18O — CID 54223543

IUPAC1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one
SMILESCC1=CC2(C)CC3C=CCC(C)(C2=O)C13
InChIInChI=1S/C14H18O/c1-9-7-13(2)8-10-5-4-6-14(3,11(9)10)12(13)15/h4-5,7,10-11H,6,8H2,1-3H3
InChIKeyQEGZXFXVJSPVFK-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.12
Rot. Bonds

About 1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one

1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one (PubChem CID 54223543) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one.

Molecular Properties

Compound Name1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one
PubChem CID54223543
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one
SMILESCC1=CC2(C)CC3C=CCC(C)(C2=O)C13
InChIInChI=1S/C14H18O/c1-9-7-13(2)8-10-5-4-6-14(3,11(9)10)12(13)15/h4-5,7,10-11H,6,8H2,1-3H3
InChIKeyQEGZXFXVJSPVFK-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.12
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

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CID 123178278
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(1R,5S,9S)-5-methylbicyclo[3.3.1]non-2-en-9-ol
CID 130831174
(1R,5S,6S)-1,4-dimethylbicyclo[3.2.0]hept-3-en-6-ol
CID 10953589
(1R,6S)-1,4-dimethylbicyclo[3.2.0]hept-3-en-6-ol
CID 130891185
9,9,10-trimethyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 75168772
(3aS,7R,7aS)-3a,7-dimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
CID 11030167
7-methyl-3a,4-dihydro-1H-indole
CID 130225139
(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 95054967
1,3,3-trimethyl-6-nitrosocyclohexene
CID 56626859
(1R,5R)-2,4,4-trimethylbicyclo[3.2.1]oct-2-en-6-one
CID 134981611
1-[(1S)-2,6,6-trimethylcyclohex-3-en-1-yl]ethanone
CID 66809990

Frequently Asked Questions

What is the IUPAC name of 1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one?
The IUPAC name of 1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one (CID 54223543) is 1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one.
What is the SMILES notation for 1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one?
The canonical SMILES for 1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one is CC1=CC2(C)CC3C=CCC(C)(C2=O)C13.
What is the InChIKey of 1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one?
The InChIKey is QEGZXFXVJSPVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-9-7-13(2)8-10-5-4-6-14(3,11(9)10)12(13)15/h4-5,7,10-11H,6,8H2,1-3H3.
What are the key properties of 1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one?
1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one has a molecular weight of 202.30 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,9-trimethyltricyclo[5.3.1.03,8]undeca-5,9-dien-2-one is sourced from PubChem (CID 54223543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).