2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde

C13H12O4 — CID 11148965

IUPAC2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
SMILESCc1c(C)c2ccc(OCC=O)cc2oc1=O
InChIInChI=1S/C13H12O4/c1-8-9(2)13(15)17-12-7-10(16-6-5-14)3-4-11(8)12/h3-5,7H,6H2,1-2H3
InChIKeyMLCKLRLJXHJMAR-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.99
Rot. Bonds3

About 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde

2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde (PubChem CID 11148965) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde.

Molecular Properties

Compound Name2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
PubChem CID11148965
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
SMILESCc1c(C)c2ccc(OCC=O)cc2oc1=O
InChIInChI=1S/C13H12O4/c1-8-9(2)13(15)17-12-7-10(16-6-5-14)3-4-11(8)12/h3-5,7H,6H2,1-2H3
InChIKeyMLCKLRLJXHJMAR-UHFFFAOYSA-N
XLogP1.99
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)prop-2-enoxy]-3,4-dimethylchromen-2-one
CID 11382228
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
7-[(2-fluorophenyl)methoxy]-3,4-dimethylchromen-2-one
CID 744840
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
7-ethoxy-4-methyl-3-[(Z)-prop-1-enyl]chromen-2-one
CID 163502914
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4901618
7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid
CID 102547088
3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
CID 71455459
3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one
CID 4081676

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde?
The IUPAC name of 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde (CID 11148965) is 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde.
What is the SMILES notation for 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde?
The canonical SMILES for 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde is Cc1c(C)c2ccc(OCC=O)cc2oc1=O.
What is the InChIKey of 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde?
The InChIKey is MLCKLRLJXHJMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-8-9(2)13(15)17-12-7-10(16-6-5-14)3-4-11(8)12/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde?
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde has a molecular weight of 232.23 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde is sourced from PubChem (CID 11148965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).