2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde

C14H16O3 — CID 82082379

IUPAC2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde
SMILESO=CC(c1ccc2c(c1)OCCCO2)C1CC1
InChIInChI=1S/C14H16O3/c15-9-12(10-2-3-10)11-4-5-13-14(8-11)17-7-1-6-16-13/h4-5,8-10,12H,1-3,6-7H2
InChIKeyYEUGDAKEQACASW-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.54
Rot. Bonds3

About 2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde

2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde (PubChem CID 82082379) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde.

Molecular Properties

Compound Name2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde
PubChem CID82082379
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde
SMILESO=CC(c1ccc2c(c1)OCCCO2)C1CC1
InChIInChI=1S/C14H16O3/c15-9-12(10-2-3-10)11-4-5-13-14(8-11)17-7-1-6-16-13/h4-5,8-10,12H,1-3,6-7H2
InChIKeyYEUGDAKEQACASW-UHFFFAOYSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.54
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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
CID 82079204
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal
CID 82083070
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
3-cyclopentyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 43197405
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 43489563
N-(dicyclopropylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43173317
cyclooctyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 65018205
7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437502

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde?
The IUPAC name of 2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde (CID 82082379) is 2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde.
What is the SMILES notation for 2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde?
The canonical SMILES for 2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde is O=CC(c1ccc2c(c1)OCCCO2)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde?
The InChIKey is YEUGDAKEQACASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c15-9-12(10-2-3-10)11-4-5-13-14(8-11)17-7-1-6-16-13/h4-5,8-10,12H,1-3,6-7H2.
What are the key properties of 2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde?
2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde has a molecular weight of 232.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde is sourced from PubChem (CID 82082379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).