tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione

C13H16O2 — CID 72760643

IUPACtricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione
SMILESO=C1C=C2CCCC23CCCCC1C3=O
InChIInChI=1S/C13H16O2/c14-11-8-9-4-3-7-13(9)6-2-1-5-10(11)12(13)15/h8,10H,1-7H2
InChIKeyBZPOUMLWPVWMEM-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.43
Rot. Bonds

About tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione

tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione (PubChem CID 72760643) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione.

Molecular Properties

Compound Nametricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione
PubChem CID72760643
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Nametricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione
SMILESO=C1C=C2CCCC23CCCCC1C3=O
InChIInChI=1S/C13H16O2/c14-11-8-9-4-3-7-13(9)6-2-1-5-10(11)12(13)15/h8,10H,1-7H2
InChIKeyBZPOUMLWPVWMEM-UHFFFAOYSA-N
XLogP2.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Solavetivone
CID 442399
beta-Vetivone
CID 442406
1,4,4,7a-Tetramethyl-1,4,5,7a-tetrahydro-2H-inden-2-one
CID 85517881
1-spiro(4.5)Dec-7-en-7-yl-4-penten-1-one
CID 15405344
2-Isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-one
CID 521550
4-Penten-1-one, 1-spiro[4.5]dec-6-en-7-yl-
CID 15405345
6,10-Dimethylspiro[4.5]dec-6-ene-2,8-dione
CID 591228
(3aR,5E,10R,12aS)-3a,6,10-trimethyl-1-propan-2-ylidene-3,4,7,8,10,11,12,12a-octahydrocyclopenta[11]annulene-2,9-dione
CID 46833123
Porosadien-7-one
CID 527231
3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
CID 592057
(1R)-1-propan-2-yl-1,2,3,3a-tetrahydroindene-4,6-dione
CID 164627891
(1S,7S,7aS)-7,7a-dimethyl-1-(2-methylprop-2-enoyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 10513764

Frequently Asked Questions

What is the IUPAC name of tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione?
The IUPAC name of tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione (CID 72760643) is tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione.
What is the SMILES notation for tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione?
The canonical SMILES for tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione is O=C1C=C2CCCC23CCCCC1C3=O.
What is the InChIKey of tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione?
The InChIKey is BZPOUMLWPVWMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c14-11-8-9-4-3-7-13(9)6-2-1-5-10(11)12(13)15/h8,10H,1-7H2.
What are the key properties of tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione?
tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione has a molecular weight of 204.27 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione is sourced from PubChem (CID 72760643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).