methyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate

C10H12O4 — CID 86736055

IUPACmethyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(C=O)(OC)C1
InChIInChI=1S/C10H12O4/c1-13-9(12)8-4-3-5-10(6-8,7-11)14-2/h3-5,7H,6H2,1-2H3
InChIKeyWHTQDQKOHPETRV-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.63
Rot. Bonds3

About methyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate

methyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 86736055) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is methyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate
PubChem CID86736055
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namemethyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(C=O)(OC)C1
InChIInChI=1S/C10H12O4/c1-13-9(12)8-4-3-5-10(6-8,7-11)14-2/h3-5,7H,6H2,1-2H3
InChIKeyWHTQDQKOHPETRV-UHFFFAOYSA-N
XLogP0.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.63
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 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate (CID 86736055) is methyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC(C=O)(OC)C1.
What is the InChIKey of methyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is WHTQDQKOHPETRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-13-9(12)8-4-3-5-10(6-8,7-11)14-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate?
methyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-5-methoxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 86736055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).