2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde

C13H12O4 — CID 162413713

IUPAC2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde
SMILESCO/C=C1\C(=O)c2ccccc2OC1CC=O
InChIInChI=1S/C13H12O4/c1-16-8-10-12(6-7-14)17-11-5-3-2-4-9(11)13(10)15/h2-5,7-8,12H,6H2,1H3/b10-8-
InChIKeyPGMRIEVVMVPLMV-NTMALXAHSA-N
MW232.24 g/mol
LogP1.75
Rot. Bonds3

About 2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde

2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde (PubChem CID 162413713) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde
PubChem CID162413713
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde
SMILESCO/C=C1\C(=O)c2ccccc2OC1CC=O
InChIInChI=1S/C13H12O4/c1-16-8-10-12(6-7-14)17-11-5-3-2-4-9(11)13(10)15/h2-5,7-8,12H,6H2,1H3/b10-8-
InChIKeyPGMRIEVVMVPLMV-NTMALXAHSA-N
XLogP1.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde?
The IUPAC name of 2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde (CID 162413713) is 2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde?
The canonical SMILES for 2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde is CO/C=C1\C(=O)c2ccccc2OC1CC=O.
What is the InChIKey of 2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde?
The InChIKey is PGMRIEVVMVPLMV-NTMALXAHSA-N. The full InChI is InChI=1S/C13H12O4/c1-16-8-10-12(6-7-14)17-11-5-3-2-4-9(11)13(10)15/h2-5,7-8,12H,6H2,1H3/b10-8-.
What are the key properties of 2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde?
2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde has a molecular weight of 232.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-(methoxymethylidene)-4-oxochromen-2-yl]acetaldehyde is sourced from PubChem (CID 162413713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).