4-oxo-6-propan-2-ylchromene-3-carbaldehyde

C13H12O3 — CID 688711

IUPAC4-oxo-6-propan-2-ylchromene-3-carbaldehyde
SMILESCC(C)c1ccc2occ(C=O)c(=O)c2c1
InChIInChI=1S/C13H12O3/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-8H,1-2H3
InChIKeyFRRYMYQANNFABF-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.73
Rot. Bonds2

About 4-oxo-6-propan-2-ylchromene-3-carbaldehyde

4-oxo-6-propan-2-ylchromene-3-carbaldehyde (PubChem CID 688711) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-oxo-6-propan-2-ylchromene-3-carbaldehyde.

Molecular Properties

Compound Name4-oxo-6-propan-2-ylchromene-3-carbaldehyde
PubChem CID688711
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name4-oxo-6-propan-2-ylchromene-3-carbaldehyde
SMILESCC(C)c1ccc2occ(C=O)c(=O)c2c1
InChIInChI=1S/C13H12O3/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-8H,1-2H3
InChIKeyFRRYMYQANNFABF-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
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

4'-Methoxyacetophenone
CID 7476
4-Methoxybenzaldehyde
CID 31244
Isoflavone
CID 72304
2-Methoxybenzaldehyde
CID 8658
3-Methylchromone
CID 66569
Chromone
CID 10286
2'-Methoxyacetophenone
CID 68481
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494
Benzaldehyde, 2-ethoxy-
CID 11950
2,4-Dimethoxybenzaldehyde
CID 69175
Methoxyphenone
CID 38839
4-Methoxybenzophenone
CID 69146

Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-propan-2-ylchromene-3-carbaldehyde?
The IUPAC name of 4-oxo-6-propan-2-ylchromene-3-carbaldehyde (CID 688711) is 4-oxo-6-propan-2-ylchromene-3-carbaldehyde.
What is the SMILES notation for 4-oxo-6-propan-2-ylchromene-3-carbaldehyde?
The canonical SMILES for 4-oxo-6-propan-2-ylchromene-3-carbaldehyde is CC(C)c1ccc2occ(C=O)c(=O)c2c1.
What is the InChIKey of 4-oxo-6-propan-2-ylchromene-3-carbaldehyde?
The InChIKey is FRRYMYQANNFABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-8H,1-2H3.
What are the key properties of 4-oxo-6-propan-2-ylchromene-3-carbaldehyde?
4-oxo-6-propan-2-ylchromene-3-carbaldehyde has a molecular weight of 216.24 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-propan-2-ylchromene-3-carbaldehyde is sourced from PubChem (CID 688711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).