3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde

C17H23NO2 — CID 159316348

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde
SMILESO=CN1CCCC2CCCCC21.O=Cc1ccccc1
InChIInChI=1S/C10H17NO.C7H6O/c12-8-11-7-3-5-9-4-1-2-6-10(9)11;8-6-7-4-2-1-3-5-7/h8-10H,1-7H2;1-6H
InChIKeyLDELSUDQSLGZCF-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.30
Rot. Bonds2

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde

3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde (PubChem CID 159316348) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde
PubChem CID159316348
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde
SMILESO=CN1CCCC2CCCCC21.O=Cc1ccccc1
InChIInChI=1S/C10H17NO.C7H6O/c12-8-11-7-3-5-9-4-1-2-6-10(9)11;8-6-7-4-2-1-3-5-7/h8-10H,1-7H2;1-6H
InChIKeyLDELSUDQSLGZCF-UHFFFAOYSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde (CID 159316348) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde is O=CN1CCCC2CCCCC21.O=Cc1ccccc1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde?
The InChIKey is LDELSUDQSLGZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO.C7H6O/c12-8-11-7-3-5-9-4-1-2-6-10(9)11;8-6-7-4-2-1-3-5-7/h8-10H,1-7H2;1-6H.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde has a molecular weight of 273.38 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbaldehyde;benzaldehyde is sourced from PubChem (CID 159316348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).