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

C14H18O3 — CID 82083070

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal
SMILESCC(C)C(C=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18O3/c1-10(2)12(9-15)11-4-5-13-14(8-11)17-7-3-6-16-13/h4-5,8-10,12H,3,6-7H2,1-2H3
InChIKeyTYZBWOCHHJXWLV-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.79
Rot. Bonds3

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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal (PubChem CID 82083070) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal
PubChem CID82083070
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal
SMILESCC(C)C(C=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18O3/c1-10(2)12(9-15)11-4-5-13-14(8-11)17-7-3-6-16-13/h4-5,8-10,12H,3,6-7H2,1-2H3
InChIKeyTYZBWOCHHJXWLV-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.79
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

[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium
CID 7129415
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
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal
CID 83841501
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile
CID 43802548
7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 58689144
3-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)butanal
CID 82040234
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
CID 116843838
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
CID 61048603
7-(1-bromo-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61098077

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal (CID 82083070) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal is CC(C)C(C=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal?
The InChIKey is TYZBWOCHHJXWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(2)12(9-15)11-4-5-13-14(8-11)17-7-3-6-16-13/h4-5,8-10,12H,3,6-7H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal has a molecular weight of 234.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal is sourced from PubChem (CID 82083070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).