6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde

C13H16O3 — CID 135019040

IUPAC6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde
SMILESC=CC(C)(C)C1C=C(C=O)C(OC)=CC1=O
InChIInChI=1S/C13H16O3/c1-5-13(2,3)10-6-9(8-14)12(16-4)7-11(10)15/h5-8,10H,1H2,2-4H3
InChIKeyQCOSFEXWOKPQBJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.05
Rot. Bonds4

About 6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde

6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 135019040) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde
PubChem CID135019040
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde
SMILESC=CC(C)(C)C1C=C(C=O)C(OC)=CC1=O
InChIInChI=1S/C13H16O3/c1-5-13(2,3)10-6-9(8-14)12(16-4)7-11(10)15/h5-8,10H,1H2,2-4H3
InChIKeyQCOSFEXWOKPQBJ-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde (CID 135019040) is 6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde is C=CC(C)(C)C1C=C(C=O)C(OC)=CC1=O.
What is the InChIKey of 6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is QCOSFEXWOKPQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-5-13(2,3)10-6-9(8-14)12(16-4)7-11(10)15/h5-8,10H,1H2,2-4H3.
What are the key properties of 6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde?
6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 220.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 135019040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).