4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde

C12H14O5 — CID 73096862

IUPAC4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde
SMILESCC=Cc1oc(=O)c(COC)c(OC)c1C=O
InChIInChI=1S/C12H14O5/c1-4-5-10-8(6-13)11(16-3)9(7-15-2)12(14)17-10/h4-6H,7H2,1-3H3
InChIKeyKXNLYNMPDUFUFH-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.64
Rot. Bonds5

About 4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde

4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde (PubChem CID 73096862) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde
PubChem CID73096862
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde
SMILESCC=Cc1oc(=O)c(COC)c(OC)c1C=O
InChIInChI=1S/C12H14O5/c1-4-5-10-8(6-13)11(16-3)9(7-15-2)12(14)17-10/h4-6H,7H2,1-3H3
InChIKeyKXNLYNMPDUFUFH-UHFFFAOYSA-N
XLogP1.64
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde?
The IUPAC name of 4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde (CID 73096862) is 4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde.
What is the SMILES notation for 4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde?
The canonical SMILES for 4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde is CC=Cc1oc(=O)c(COC)c(OC)c1C=O.
What is the InChIKey of 4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde?
The InChIKey is KXNLYNMPDUFUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-4-5-10-8(6-13)11(16-3)9(7-15-2)12(14)17-10/h4-6H,7H2,1-3H3.
What are the key properties of 4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde?
4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde has a molecular weight of 238.24 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-(methoxymethyl)-6-oxo-2-prop-1-enylpyran-3-carbaldehyde is sourced from PubChem (CID 73096862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).