ethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate

C11H16O2 — CID 58099782

IUPACethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(C)=C(C)C1
InChIInChI=1S/C11H16O2/c1-5-13-11(12)10-6-7(2)8(3)9(10)4/h5-6H2,1-4H3
InChIKeyAERHSJZFPZCNRW-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.61
Rot. Bonds2

About ethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate

ethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate (PubChem CID 58099782) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is ethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate
PubChem CID58099782
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(C)=C(C)C1
InChIInChI=1S/C11H16O2/c1-5-13-11(12)10-6-7(2)8(3)9(10)4/h5-6H2,1-4H3
InChIKeyAERHSJZFPZCNRW-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate (CID 58099782) is ethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate is CCOC(=O)C1=C(C)C(C)=C(C)C1.
What is the InChIKey of ethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate?
The InChIKey is AERHSJZFPZCNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-13-11(12)10-6-7(2)8(3)9(10)4/h5-6H2,1-4H3.
What are the key properties of ethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate?
ethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate has a molecular weight of 180.25 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4-trimethylcyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 58099782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).