methyl 2-(2-formylcyclopent-2-en-1-yl)acetate

C9H12O3 — CID 101166722

IUPACmethyl 2-(2-formylcyclopent-2-en-1-yl)acetate
SMILESCOC(=O)CC1CCC=C1C=O
InChIInChI=1S/C9H12O3/c1-12-9(11)5-7-3-2-4-8(7)6-10/h4,6-7H,2-3,5H2,1H3
InChIKeyHOZJIPMWVVTSKW-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds3

About methyl 2-(2-formylcyclopent-2-en-1-yl)acetate

methyl 2-(2-formylcyclopent-2-en-1-yl)acetate (PubChem CID 101166722) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 2-(2-formylcyclopent-2-en-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-formylcyclopent-2-en-1-yl)acetate
PubChem CID101166722
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 2-(2-formylcyclopent-2-en-1-yl)acetate
SMILESCOC(=O)CC1CCC=C1C=O
InChIInChI=1S/C9H12O3/c1-12-9(11)5-7-3-2-4-8(7)6-10/h4,6-7H,2-3,5H2,1H3
InChIKeyHOZJIPMWVVTSKW-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-formylcyclopent-2-en-1-yl)acetate?
The IUPAC name of methyl 2-(2-formylcyclopent-2-en-1-yl)acetate (CID 101166722) is methyl 2-(2-formylcyclopent-2-en-1-yl)acetate.
What is the SMILES notation for methyl 2-(2-formylcyclopent-2-en-1-yl)acetate?
The canonical SMILES for methyl 2-(2-formylcyclopent-2-en-1-yl)acetate is COC(=O)CC1CCC=C1C=O.
What is the InChIKey of methyl 2-(2-formylcyclopent-2-en-1-yl)acetate?
The InChIKey is HOZJIPMWVVTSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-9(11)5-7-3-2-4-8(7)6-10/h4,6-7H,2-3,5H2,1H3.
What are the key properties of methyl 2-(2-formylcyclopent-2-en-1-yl)acetate?
methyl 2-(2-formylcyclopent-2-en-1-yl)acetate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-formylcyclopent-2-en-1-yl)acetate is sourced from PubChem (CID 101166722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).