methyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate

C13H16O5 — CID 70001686

IUPACmethyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)/C=C/C1(C(=O)OC)C=CC(OC)=CC1
InChIInChI=1S/C13H16O5/c1-16-10-4-7-13(8-5-10,12(15)18-3)9-6-11(14)17-2/h4-7,9H,8H2,1-3H3/b9-6+
InChIKeyMTYFIVOIKMITGV-RMKNXTFCSA-N
MW252.27 g/mol
LogP1.37
Rot. Bonds4

About methyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate

methyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 70001686) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate
PubChem CID70001686
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Namemethyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)/C=C/C1(C(=O)OC)C=CC(OC)=CC1
InChIInChI=1S/C13H16O5/c1-16-10-4-7-13(8-5-10,12(15)18-3)9-6-11(14)17-2/h4-7,9H,8H2,1-3H3/b9-6+
InChIKeyMTYFIVOIKMITGV-RMKNXTFCSA-N
XLogP1.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate (CID 70001686) is methyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate is COC(=O)/C=C/C1(C(=O)OC)C=CC(OC)=CC1.
What is the InChIKey of methyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is MTYFIVOIKMITGV-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-10-4-7-13(8-5-10,12(15)18-3)9-6-11(14)17-2/h4-7,9H,8H2,1-3H3/b9-6+.
What are the key properties of methyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate?
methyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-1-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 70001686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).