4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde

C17H27NO5 — CID 123715072

IUPAC4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(N2CCOCCOCCOCCOCC2)CC1
InChIInChI=1S/C17H27NO5/c19-15-16-1-3-17(4-2-16)18-5-7-20-9-11-22-13-14-23-12-10-21-8-6-18/h1,3,15H,2,4-14H2
InChIKeyRJPQLQJIIYJLHV-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.17
Rot. Bonds2

About 4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde

4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 123715072) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID123715072
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(N2CCOCCOCCOCCOCC2)CC1
InChIInChI=1S/C17H27NO5/c19-15-16-1-3-17(4-2-16)18-5-7-20-9-11-22-13-14-23-12-10-21-8-6-18/h1,3,15H,2,4-14H2
InChIKeyRJPQLQJIIYJLHV-UHFFFAOYSA-N
XLogP1.17
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-morpholin-4-ylcyclohexa-1,3-dien-1-amine
CID 89307922
3-oxo-1,2,5,6-tetrahydropyrrolo[1,2-a]azepine-7-carbaldehyde
CID 24972620
5-morpholin-4-yl-1,2-oxazole-3-carbaldehyde
CID 96628098
4-[(1Z)-cyclododecen-1-yl]morpholine
CID 11075926
2-fluoro-6-methyl-4-morpholin-4-ylbenzaldehyde
CID 170587273
4-(bromomethyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 135225850
1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbaldehyde
CID 86143378
13-[4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102533214
2-methyl-6-morpholin-4-ylpyridine-3-carbaldehyde
CID 102544177
4-(4,4-difluorocyclohexen-1-yl)morpholine
CID 70937775
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
2-(1,4-oxazepan-4-yl)-1,3-thiazole-5-carbaldehyde
CID 62967092

Frequently Asked Questions

What is the IUPAC name of 4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde (CID 123715072) is 4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=C(N2CCOCCOCCOCCOCC2)CC1.
What is the InChIKey of 4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is RJPQLQJIIYJLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c19-15-16-1-3-17(4-2-16)18-5-7-20-9-11-22-13-14-23-12-10-21-8-6-18/h1,3,15H,2,4-14H2.
What are the key properties of 4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde?
4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 325.41 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 123715072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).