ethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate

C13H20O2 — CID 21328710

IUPACethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C(CC)=CC=CC1(C)C
InChIInChI=1S/C13H20O2/c1-5-10-8-7-9-13(3,4)11(10)12(14)15-6-2/h7-9,11H,5-6H2,1-4H3
InChIKeyFBLQSVHFQYSZME-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.10
Rot. Bonds3

About ethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate

ethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 21328710) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate
PubChem CID21328710
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C(CC)=CC=CC1(C)C
InChIInChI=1S/C13H20O2/c1-5-10-8-7-9-13(3,4)11(10)12(14)15-6-2/h7-9,11H,5-6H2,1-4H3
InChIKeyFBLQSVHFQYSZME-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate (CID 21328710) is ethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C(CC)=CC=CC1(C)C.
What is the InChIKey of ethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is FBLQSVHFQYSZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-10-8-7-9-13(3,4)11(10)12(14)15-6-2/h7-9,11H,5-6H2,1-4H3.
What are the key properties of ethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate?
ethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-6,6-dimethylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 21328710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).