methyl 4-formylcyclopenta-1,3-diene-1-carboxylate

C8H8O3 — CID 58191972

IUPACmethyl 4-formylcyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(C=O)C1
InChIInChI=1S/C8H8O3/c1-11-8(10)7-3-2-6(4-7)5-9/h2-3,5H,4H2,1H3
InChIKeyLCKNVQZDZTYLAD-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.61
Rot. Bonds2

About methyl 4-formylcyclopenta-1,3-diene-1-carboxylate

methyl 4-formylcyclopenta-1,3-diene-1-carboxylate (PubChem CID 58191972) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is methyl 4-formylcyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-formylcyclopenta-1,3-diene-1-carboxylate
PubChem CID58191972
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Namemethyl 4-formylcyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(C=O)C1
InChIInChI=1S/C8H8O3/c1-11-8(10)7-3-2-6(4-7)5-9/h2-3,5H,4H2,1H3
InChIKeyLCKNVQZDZTYLAD-UHFFFAOYSA-N
XLogP0.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 71370840
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CID 13642355
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CID 10080588
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CID 12616847
CID 12616847
CID 53697011
CID 53697011
CID 156500546
CID 156500546
CID 126707136
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CID 14591647
CID 14591647
CID 11616728
CID 11616728
CID 12489489
CID 12489489
CID 15941478
CID 15941478

Frequently Asked Questions

What is the IUPAC name of methyl 4-formylcyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-formylcyclopenta-1,3-diene-1-carboxylate (CID 58191972) is methyl 4-formylcyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-formylcyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-formylcyclopenta-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(C=O)C1.
What is the InChIKey of methyl 4-formylcyclopenta-1,3-diene-1-carboxylate?
The InChIKey is LCKNVQZDZTYLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-11-8(10)7-3-2-6(4-7)5-9/h2-3,5H,4H2,1H3.
What are the key properties of methyl 4-formylcyclopenta-1,3-diene-1-carboxylate?
methyl 4-formylcyclopenta-1,3-diene-1-carboxylate has a molecular weight of 152.15 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formylcyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 58191972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).