cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate

C22H32O4 — CID 159378750

IUPACcyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=CC=CCC1.CC(C)(C)C(=O)OC1=CC=CCC1
InChIInChI=1S/2C11H16O2/c2*1-11(2,3)10(12)13-9-7-5-4-6-8-9/h2*4-5,7H,6,8H2,1-3H3
InChIKeyLKQJWGCSJRZRDD-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.62
Rot. Bonds2

About cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate

cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate (PubChem CID 159378750) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate
PubChem CID159378750
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Namecyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=CC=CCC1.CC(C)(C)C(=O)OC1=CC=CCC1
InChIInChI=1S/2C11H16O2/c2*1-11(2,3)10(12)13-9-7-5-4-6-8-9/h2*4-5,7H,6,8H2,1-3H3
InChIKeyLKQJWGCSJRZRDD-UHFFFAOYSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexa-1,3-dien-1-yl N,N-di(propan-2-yl)carbamate
CID 132505945
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CID 145320664
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CID 67153177
cyclohexane-1,3-dione;(3-oxocyclohexen-1-yl) 2,2-dimethylpropanoate
CID 159024647
3,4-dihydronaphthalen-2-yl 2,2-dimethylpropanoate
CID 102590647
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CID 174942996
cyclobuten-1-yl 2,2,2-trifluoroacetate
CID 87486190
[(1Z,3E,5E)-cyclodeca-1,3,5-trien-1-yl] 2-methylprop-2-enoate
CID 140539298
4,5-dihydro-1,3-thiazol-2-yl 2,2-dimethylpropanoate
CID 174689860
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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate?
The IUPAC name of cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate (CID 159378750) is cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate?
The canonical SMILES for cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1=CC=CCC1.CC(C)(C)C(=O)OC1=CC=CCC1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate?
The InChIKey is LKQJWGCSJRZRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H16O2/c2*1-11(2,3)10(12)13-9-7-5-4-6-8-9/h2*4-5,7H,6,8H2,1-3H3.
What are the key properties of cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate?
cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate has a molecular weight of 360.49 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 159378750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).