methyl 5-acetylcyclopenta-1,4-diene-1-carboxylate

C9H10O3 — CID 90805972

IUPACmethyl 5-acetylcyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CCC=C1C(C)=O
InChIInChI=1S/C9H10O3/c1-6(10)7-4-3-5-8(7)9(11)12-2/h4-5H,3H2,1-2H3
InChIKeyVRHCVEIOYUAEMG-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.00
Rot. Bonds2

About methyl 5-acetylcyclopenta-1,4-diene-1-carboxylate

methyl 5-acetylcyclopenta-1,4-diene-1-carboxylate (PubChem CID 90805972) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is methyl 5-acetylcyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetylcyclopenta-1,4-diene-1-carboxylate
PubChem CID90805972
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namemethyl 5-acetylcyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CCC=C1C(C)=O
InChIInChI=1S/C9H10O3/c1-6(10)7-4-3-5-8(7)9(11)12-2/h4-5H,3H2,1-2H3
InChIKeyVRHCVEIOYUAEMG-UHFFFAOYSA-N
XLogP1.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetylcyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of methyl 5-acetylcyclopenta-1,4-diene-1-carboxylate (CID 90805972) is methyl 5-acetylcyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 5-acetylcyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 5-acetylcyclopenta-1,4-diene-1-carboxylate is COC(=O)C1=CCC=C1C(C)=O.
What is the InChIKey of methyl 5-acetylcyclopenta-1,4-diene-1-carboxylate?
The InChIKey is VRHCVEIOYUAEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6(10)7-4-3-5-8(7)9(11)12-2/h4-5H,3H2,1-2H3.
What are the key properties of methyl 5-acetylcyclopenta-1,4-diene-1-carboxylate?
methyl 5-acetylcyclopenta-1,4-diene-1-carboxylate has a molecular weight of 166.18 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetylcyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 90805972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).