3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate

C11H14O2 — CID 170712319

IUPAC3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate
SMILESCC(C)C(=O)OC1=CC2CC2C=C1
InChIInChI=1S/C11H14O2/c1-7(2)11(12)13-10-4-3-8-5-9(8)6-10/h3-4,6-9H,5H2,1-2H3
InChIKeyQBTKTCNCEXFZND-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.28
Rot. Bonds2

About 3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate

3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate (PubChem CID 170712319) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate.

Molecular Properties

Compound Name3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate
PubChem CID170712319
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate
SMILESCC(C)C(=O)OC1=CC2CC2C=C1
InChIInChI=1S/C11H14O2/c1-7(2)11(12)13-10-4-3-8-5-9(8)6-10/h3-4,6-9H,5H2,1-2H3
InChIKeyQBTKTCNCEXFZND-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 166464887
CID 166464887
3-bicyclo[4.1.0]hepta-2,4-dienyl(phenyl)methanone
CID 143087157
ethane;3-phenoxybicyclo[4.1.0]hepta-2,4-diene
CID 143624707
3-cyclohexa-1,5-dien-1-yloxybicyclo[4.1.0]hepta-2,4-diene;ethane
CID 142351499
[(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate
CID 102424362
1-[2-[[5-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-2-pyridinyl]oxy]ethoxy]-3-methylbutan-2-one
CID 171081982
[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 4178515
N,N-dimethylbicyclo[4.1.0]hepta-2,4-dien-3-amine
CID 143038917
tert-butyl 2-(3-bicyclo[4.1.0]hepta-2,4-dienylmethylamino)acetate
CID 156851267
[5-ethyl-5-methyl-2-(2-methylpropanoyloxy)cyclohexa-1,3-dien-1-yl] 2-methylpropanoate
CID 150391049
(4-aminophenyl) 2-methylpropanoate;hydrochloride
CID 174366284
(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718

Frequently Asked Questions

What is the IUPAC name of 3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate?
The IUPAC name of 3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate (CID 170712319) is 3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate.
What is the SMILES notation for 3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate?
The canonical SMILES for 3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate is CC(C)C(=O)OC1=CC2CC2C=C1.
What is the InChIKey of 3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate?
The InChIKey is QBTKTCNCEXFZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7(2)11(12)13-10-4-3-8-5-9(8)6-10/h3-4,6-9H,5H2,1-2H3.
What are the key properties of 3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate?
3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate has a molecular weight of 178.23 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bicyclo[4.1.0]hepta-2,4-dienyl 2-methylpropanoate is sourced from PubChem (CID 170712319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).