ethyl cyclohexa-2,4-diene-1-carboxylate

C9H12O2 — CID 22445354

IUPACethyl cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC=CC1
InChIInChI=1S/C9H12O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3
InChIKeyVPUMROAOIHYSPB-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.68
Rot. Bonds2

About ethyl cyclohexa-2,4-diene-1-carboxylate

ethyl cyclohexa-2,4-diene-1-carboxylate (PubChem CID 22445354) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is ethyl cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl cyclohexa-2,4-diene-1-carboxylate
PubChem CID22445354
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Nameethyl cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC=CC1
InChIInChI=1S/C9H12O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3
InChIKeyVPUMROAOIHYSPB-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl cyclohexa-2,4-diene-1-carboxylate (CID 22445354) is ethyl cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C=CC=CC1.
What is the InChIKey of ethyl cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is VPUMROAOIHYSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl cyclohexa-2,4-diene-1-carboxylate?
ethyl cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 152.19 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 22445354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).