7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione

C14H18O2 — CID 54030088

IUPAC7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione
SMILESCC1=CC(=O)C(=O)C=CC2C(CC1)C2(C)C
InChIInChI=1S/C14H18O2/c1-9-4-5-10-11(14(10,2)3)6-7-12(15)13(16)8-9/h6-8,10-11H,4-5H2,1-3H3
InChIKeyLEYRDHQSIHVUBQ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.69
Rot. Bonds

About 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione

7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione (PubChem CID 54030088) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione.

Molecular Properties

Compound Name7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione
PubChem CID54030088
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione
SMILESCC1=CC(=O)C(=O)C=CC2C(CC1)C2(C)C
InChIInChI=1S/C14H18O2/c1-9-4-5-10-11(14(10,2)3)6-7-12(15)13(16)8-9/h6-8,10-11H,4-5H2,1-3H3
InChIKeyLEYRDHQSIHVUBQ-UHFFFAOYSA-N
XLogP2.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(1R,7S)-8,8-dimethylbicyclo[5.1.0]oct-2-en-4-one
CID 12835791
8,12,12-trimethylbicyclo[9.1.0]dodeca-2,7-dien-4-one
CID 74819442
(1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene-4,9-dione
CID 46186115
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
5,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
CID 162994490
(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one
CID 71561554
1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione
CID 163033582
(3Z,10Z)-1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione
CID 121463173
(1R,2Z,6E,10R)-3,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene
CID 162901796
(6R)-3-methyl-6-[(2R)-2-methyloxiran-2-yl]cyclohex-2-en-1-one
CID 10773377
(2Z,10Z)-5-hydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,10-diene-4,8-dione
CID 140910279

Frequently Asked Questions

What is the IUPAC name of 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione?
The IUPAC name of 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione (CID 54030088) is 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione.
What is the SMILES notation for 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione?
The canonical SMILES for 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione is CC1=CC(=O)C(=O)C=CC2C(CC1)C2(C)C.
What is the InChIKey of 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione?
The InChIKey is LEYRDHQSIHVUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-9-4-5-10-11(14(10,2)3)6-7-12(15)13(16)8-9/h6-8,10-11H,4-5H2,1-3H3.
What are the key properties of 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione?
7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione has a molecular weight of 218.30 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-4,5-dione is sourced from PubChem (CID 54030088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).