Ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate

Name: Ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₉H₁₀O₃ — CID 118696082

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACethyl 3-formylcyclopenta-1,3-diene-1-carboxylate

SMILESCCOC(=O)C1=CC(C=O)=CC1

InChIInChI=1S/C9H10O3/c1-2-12-9(11)8-4-3-7(5-8)6-10/h3,5-6H,2,4H2,1H3

InChIKeyNOEAMFUUUHWMTC-UHFFFAOYSA-N

MW166.18 g/mol

LogP1.00

Rot. Bonds3

About Ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate

Ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate (PubChem CID 118696082) has the molecular formula C₉H₁₀O₃ and a molecular weight of 166.18 g/mol. Its IUPAC name is ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name	Ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate
PubChem CID	118696082
Molecular Formula	C₉H₁₀O₃
Molecular Weight	166.18 g/mol
Exact Mass	166.06
IUPAC Name	ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate
SMILES	CCOC(=O)C1=CC(C=O)=CC1
InChI	InChI=1S/C9H10O3/c1-2-12-9(11)8-4-3-7(5-8)6-10/h3,5-6H,2,4H2,1H3
InChIKey	NOEAMFUUUHWMTC-UHFFFAOYSA-N
XLogP	1.00
TPSA	43.37 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	12
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	166.18
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate?

The IUPAC name of Ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate (CID 118696082) is ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate.

What is the SMILES notation for Ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate?

The canonical SMILES for Ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate is CCOC(=O)C1=CC(C=O)=CC1.

What is the InChIKey of Ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate?

The InChIKey is NOEAMFUUUHWMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-12-9(11)8-4-3-7(5-8)6-10/h3,5-6H,2,4H2,1H3.

What are the key properties of Ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate?

Ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate has a molecular weight of 166.18 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 3-formylcyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 118696082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118696082 — identifiers, structure, computed properties (public domain)

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