methyl 2,4-diformylcyclopentane-1-carboxylate

C9H12O4 — CID 23553378

IUPACmethyl 2,4-diformylcyclopentane-1-carboxylate
SMILESCOC(=O)C1CC(C=O)CC1C=O
InChIInChI=1S/C9H12O4/c1-13-9(12)8-3-6(4-10)2-7(8)5-11/h4-8H,2-3H2,1H3
InChIKeyPSWIJOBGMASTMG-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.20
Rot. Bonds3

About methyl 2,4-diformylcyclopentane-1-carboxylate

methyl 2,4-diformylcyclopentane-1-carboxylate (PubChem CID 23553378) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 2,4-diformylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-diformylcyclopentane-1-carboxylate
PubChem CID23553378
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 2,4-diformylcyclopentane-1-carboxylate
SMILESCOC(=O)C1CC(C=O)CC1C=O
InChIInChI=1S/C9H12O4/c1-13-9(12)8-3-6(4-10)2-7(8)5-11/h4-8H,2-3H2,1H3
InChIKeyPSWIJOBGMASTMG-UHFFFAOYSA-N
XLogP0.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,4-diformylcyclopentane-1-carboxylate?
The IUPAC name of methyl 2,4-diformylcyclopentane-1-carboxylate (CID 23553378) is methyl 2,4-diformylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2,4-diformylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 2,4-diformylcyclopentane-1-carboxylate is COC(=O)C1CC(C=O)CC1C=O.
What is the InChIKey of methyl 2,4-diformylcyclopentane-1-carboxylate?
The InChIKey is PSWIJOBGMASTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-13-9(12)8-3-6(4-10)2-7(8)5-11/h4-8H,2-3H2,1H3.
What are the key properties of methyl 2,4-diformylcyclopentane-1-carboxylate?
methyl 2,4-diformylcyclopentane-1-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-diformylcyclopentane-1-carboxylate is sourced from PubChem (CID 23553378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).