(2-formyl-5-methylcyclopenten-1-yl) acetate

C9H12O3 — CID 174333143

IUPAC(2-formyl-5-methylcyclopenten-1-yl) acetate
SMILESCC(=O)OC1=C(C=O)CCC1C
InChIInChI=1S/C9H12O3/c1-6-3-4-8(5-10)9(6)12-7(2)11/h5-6H,3-4H2,1-2H3
InChIKeyJMCLVBPOFYZIGR-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.43
Rot. Bonds2

About (2-formyl-5-methylcyclopenten-1-yl) acetate

(2-formyl-5-methylcyclopenten-1-yl) acetate (PubChem CID 174333143) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (2-formyl-5-methylcyclopenten-1-yl) acetate.

Molecular Properties

Compound Name(2-formyl-5-methylcyclopenten-1-yl) acetate
PubChem CID174333143
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(2-formyl-5-methylcyclopenten-1-yl) acetate
SMILESCC(=O)OC1=C(C=O)CCC1C
InChIInChI=1S/C9H12O3/c1-6-3-4-8(5-10)9(6)12-7(2)11/h5-6H,3-4H2,1-2H3
InChIKeyJMCLVBPOFYZIGR-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.43
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 (2-formyl-5-methylcyclopenten-1-yl) acetate?
The IUPAC name of (2-formyl-5-methylcyclopenten-1-yl) acetate (CID 174333143) is (2-formyl-5-methylcyclopenten-1-yl) acetate.
What is the SMILES notation for (2-formyl-5-methylcyclopenten-1-yl) acetate?
The canonical SMILES for (2-formyl-5-methylcyclopenten-1-yl) acetate is CC(=O)OC1=C(C=O)CCC1C.
What is the InChIKey of (2-formyl-5-methylcyclopenten-1-yl) acetate?
The InChIKey is JMCLVBPOFYZIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-3-4-8(5-10)9(6)12-7(2)11/h5-6H,3-4H2,1-2H3.
What are the key properties of (2-formyl-5-methylcyclopenten-1-yl) acetate?
(2-formyl-5-methylcyclopenten-1-yl) acetate has a molecular weight of 168.19 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-5-methylcyclopenten-1-yl) acetate is sourced from PubChem (CID 174333143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).