2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde

C13H14O5 — CID 18943085

IUPAC2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde
SMILESCC1(C)Oc2cc3c(c(C=O)c2O1)OC(C)(C)O3
InChIInChI=1S/C13H14O5/c1-12(2)15-8-5-9-11(18-13(3,4)16-9)7(6-14)10(8)17-12/h5-6H,1-4H3
InChIKeyQEOCTFAMNQNQRN-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.51
Rot. Bonds1

About 2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde

2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde (PubChem CID 18943085) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde
PubChem CID18943085
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde
SMILESCC1(C)Oc2cc3c(c(C=O)c2O1)OC(C)(C)O3
InChIInChI=1S/C13H14O5/c1-12(2)15-8-5-9-11(18-13(3,4)16-9)7(6-14)10(8)17-12/h5-6H,1-4H3
InChIKeyQEOCTFAMNQNQRN-UHFFFAOYSA-N
XLogP2.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde?
The IUPAC name of 2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde (CID 18943085) is 2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde.
What is the SMILES notation for 2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde?
The canonical SMILES for 2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde is CC1(C)Oc2cc3c(c(C=O)c2O1)OC(C)(C)O3.
What is the InChIKey of 2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde?
The InChIKey is QEOCTFAMNQNQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-12(2)15-8-5-9-11(18-13(3,4)16-9)7(6-14)10(8)17-12/h5-6H,1-4H3.
What are the key properties of 2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde?
2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde has a molecular weight of 250.25 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carbaldehyde is sourced from PubChem (CID 18943085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).