2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde

C13H14O3 — CID 82079204

IUPAC2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
SMILESO=CC(c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C13H14O3/c14-8-11(9-1-2-9)10-3-4-12-13(7-10)16-6-5-15-12/h3-4,7-9,11H,1-2,5-6H2
InChIKeyKELSADBBAPXRDN-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.15
Rot. Bonds3

About 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde

2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde (PubChem CID 82079204) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde.

Molecular Properties

Compound Name2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
PubChem CID82079204
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
SMILESO=CC(c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C13H14O3/c14-8-11(9-1-2-9)10-3-4-12-13(7-10)16-6-5-15-12/h3-4,7-9,11H,1-2,5-6H2
InChIKeyKELSADBBAPXRDN-UHFFFAOYSA-N
XLogP2.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.15
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

2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde
CID 82082379
2-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
CID 87256824
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086940
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile
CID 43802548
cyclopentyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086943
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal
CID 83841501
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 43490475
6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 62906750
cyclooctyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 65018205
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
CID 94798479

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde?
The IUPAC name of 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde (CID 82079204) is 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde.
What is the SMILES notation for 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde?
The canonical SMILES for 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde is O=CC(c1ccc2c(c1)OCCO2)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde?
The InChIKey is KELSADBBAPXRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-8-11(9-1-2-9)10-3-4-12-13(7-10)16-6-5-15-12/h3-4,7-9,11H,1-2,5-6H2.
What are the key properties of 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde?
2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde has a molecular weight of 218.25 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde is sourced from PubChem (CID 82079204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).