methyl 5-formyl-2-methoxycyclopentene-1-carboxylate

C9H12O4 — CID 13194899

IUPACmethyl 5-formyl-2-methoxycyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(OC)CCC1C=O
InChIInChI=1S/C9H12O4/c1-12-7-4-3-6(5-10)8(7)9(11)13-2/h5-6H,3-4H2,1-2H3
InChIKeyTXQSORVFZBOFMH-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds3

About methyl 5-formyl-2-methoxycyclopentene-1-carboxylate

methyl 5-formyl-2-methoxycyclopentene-1-carboxylate (PubChem CID 13194899) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 5-formyl-2-methoxycyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-formyl-2-methoxycyclopentene-1-carboxylate
PubChem CID13194899
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 5-formyl-2-methoxycyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(OC)CCC1C=O
InChIInChI=1S/C9H12O4/c1-12-7-4-3-6(5-10)8(7)9(11)13-2/h5-6H,3-4H2,1-2H3
InChIKeyTXQSORVFZBOFMH-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 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 ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1Z)-1-[2-oxo-4-(2-oxoethyl)oxolan-3-ylidene]ethyl] acetate
CID 138982628
5-Formyl-2-methoxycyclopentene-1-carboxylic acid
CID 20556723
(5S)-5-formyl-2-methoxycyclopentene-1-carboxylic acid
CID 88770196
Methyl 4-formyl-2-methylcyclobutene-1-carboxylate
CID 122535945
[(1Z)-1-[4-(2-oxoethyl)oxolan-3-ylidene]hexyl] acetate
CID 11149482
Methyl 2-[4-(methoxymethyl)-3-methyl-2-oxocyclopent-3-en-1-yl]acetate
CID 14338921
5-Formyl-2-methoxycyclopentene-1-carboxylate
CID 20556722
Methyl 2-methoxycarbonyloxy-5-methylcyclopentene-1-carboxylate
CID 24974331
2-[4-(Methoxymethyl)-3-methyl-2-oxocyclopent-3-en-1-yl]acetic acid
CID 101746608

Frequently Asked Questions

What is the IUPAC name of methyl 5-formyl-2-methoxycyclopentene-1-carboxylate?
The IUPAC name of methyl 5-formyl-2-methoxycyclopentene-1-carboxylate (CID 13194899) is methyl 5-formyl-2-methoxycyclopentene-1-carboxylate.
What is the SMILES notation for methyl 5-formyl-2-methoxycyclopentene-1-carboxylate?
The canonical SMILES for methyl 5-formyl-2-methoxycyclopentene-1-carboxylate is COC(=O)C1=C(OC)CCC1C=O.
What is the InChIKey of methyl 5-formyl-2-methoxycyclopentene-1-carboxylate?
The InChIKey is TXQSORVFZBOFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-7-4-3-6(5-10)8(7)9(11)13-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 5-formyl-2-methoxycyclopentene-1-carboxylate?
methyl 5-formyl-2-methoxycyclopentene-1-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-2-methoxycyclopentene-1-carboxylate is sourced from PubChem (CID 13194899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).