6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde

C13H14O4 — CID 4126490

IUPAC6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde
SMILESCOc1ccc2c(c1)C(=O)C(C=O)C(C)(C)O2
InChIInChI=1S/C13H14O4/c1-13(2)10(7-14)12(15)9-6-8(16-3)4-5-11(9)17-13/h4-7,10H,1-3H3
InChIKeyGPHRKCYLXTYLNI-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.86
Rot. Bonds2

About 6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde

6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde (PubChem CID 4126490) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde
PubChem CID4126490
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde
SMILESCOc1ccc2c(c1)C(=O)C(C=O)C(C)(C)O2
InChIInChI=1S/C13H14O4/c1-13(2)10(7-14)12(15)9-6-8(16-3)4-5-11(9)17-13/h4-7,10H,1-3H3
InChIKeyGPHRKCYLXTYLNI-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one
CID 70492081
2-chloro-5-methoxy-1-benzofuran-3-one
CID 46187269
2-ethyl-6-methoxy-2-methyl-3H-chromen-4-one
CID 114673827
6-methoxy-2-methyl-2-propyl-3H-chromen-4-one
CID 114673953
(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 13222925
6-methoxy-2',6'-dimethylspiro[3H-chromene-2,4'-oxane]-4-one
CID 114673893
6-amino-2,2,3-trimethyl-3H-chromen-4-one
CID 19387214
[(2R,3R)-2,6-dimethoxy-4-oxo-2-phenyl-3H-chromen-3-yl] acetate
CID 25016928
2,2-dibromo-6-methoxy-1-benzofuran-3-one
CID 5325532
7-methoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 18918770
(6aR,11aR)-3,8,9-trimethoxy-6,6-dimethyl-6a,11a-dihydroindeno[1,2-c]chromen-11-one
CID 42611874
6-methoxyspiro[3H-chromene-2,3'-azetidine]-4-one
CID 121207107

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde?
The IUPAC name of 6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde (CID 4126490) is 6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde.
What is the SMILES notation for 6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde?
The canonical SMILES for 6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde is COc1ccc2c(c1)C(=O)C(C=O)C(C)(C)O2.
What is the InChIKey of 6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde?
The InChIKey is GPHRKCYLXTYLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-13(2)10(7-14)12(15)9-6-8(16-3)4-5-11(9)17-13/h4-7,10H,1-3H3.
What are the key properties of 6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde?
6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde has a molecular weight of 234.25 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,2-dimethyl-4-oxo-3H-chromene-3-carbaldehyde is sourced from PubChem (CID 4126490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).