6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde

C13H12O3 — CID 139223326

IUPAC6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde
SMILESCCc1cc(C)c2occ(C=O)c(=O)c2c1
InChIInChI=1S/C13H12O3/c1-3-9-4-8(2)13-11(5-9)12(15)10(6-14)7-16-13/h4-7H,3H2,1-2H3
InChIKeyYTRYKLCQMKROAF-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.48
Rot. Bonds2

About 6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde

6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde (PubChem CID 139223326) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde
PubChem CID139223326
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde
SMILESCCc1cc(C)c2occ(C=O)c(=O)c2c1
InChIInChI=1S/C13H12O3/c1-3-9-4-8(2)13-11(5-9)12(15)10(6-14)7-16-13/h4-7H,3H2,1-2H3
InChIKeyYTRYKLCQMKROAF-UHFFFAOYSA-N
XLogP2.48
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde
CID 139223601
6,8-difluoro-4-oxochromene-3-carbaldehyde
CID 83396955
6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde
CID 139223600
8-bromo-6-fluoro-4-oxochromene-3-carbaldehyde
CID 30034673
8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde
CID 139223725
7-methoxy-8-methyl-4-oxochromene-3-carbaldehyde
CID 82027198
5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde
CID 130854642
7-hydroxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromene-3-carbaldehyde
CID 11573412
6-bromo-8-nitro-4-oxochromene-3-carbaldehyde
CID 39095532
6,7-dichloro-4-oxochromene-3-carbaldehyde
CID 57352082
formyl chloride;1,3,5-triethylbenzene
CID 159946693
4-ethyl-2-hydroxy-6-methylbenzaldehyde
CID 150151746

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde?
The IUPAC name of 6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde (CID 139223326) is 6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde.
What is the SMILES notation for 6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde?
The canonical SMILES for 6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde is CCc1cc(C)c2occ(C=O)c(=O)c2c1.
What is the InChIKey of 6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde?
The InChIKey is YTRYKLCQMKROAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-3-9-4-8(2)13-11(5-9)12(15)10(6-14)7-16-13/h4-7H,3H2,1-2H3.
What are the key properties of 6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde?
6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde has a molecular weight of 216.24 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde is sourced from PubChem (CID 139223326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).