(2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde

C19H33NO2 — CID 11150957

IUPAC(2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde
SMILESCCCCCC[C@H]1CC[C@@H]2CCCC[C@@]2(C=O)N1CC(C)=O
InChIInChI=1S/C19H33NO2/c1-3-4-5-6-10-18-12-11-17-9-7-8-13-19(17,15-21)20(18)14-16(2)22/h15,17-18H,3-14H2,1-2H3/t17-,18-,19-/m0/s1
InChIKeyOOAOGZZTDHKRPM-FHWLQOOXSA-N
MW307.48 g/mol
LogP4.14
Rot. Bonds8

About (2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde

(2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde (PubChem CID 11150957) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is (2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde.

Molecular Properties

Compound Name(2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde
PubChem CID11150957
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name(2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde
SMILESCCCCCC[C@H]1CC[C@@H]2CCCC[C@@]2(C=O)N1CC(C)=O
InChIInChI=1S/C19H33NO2/c1-3-4-5-6-10-18-12-11-17-9-7-8-13-19(17,15-21)20(18)14-16(2)22/h15,17-18H,3-14H2,1-2H3/t17-,18-,19-/m0/s1
InChIKeyOOAOGZZTDHKRPM-FHWLQOOXSA-N
XLogP4.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde?
The IUPAC name of (2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde (CID 11150957) is (2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde.
What is the SMILES notation for (2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde?
The canonical SMILES for (2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde is CCCCCC[C@H]1CC[C@@H]2CCCC[C@@]2(C=O)N1CC(C)=O.
What is the InChIKey of (2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde?
The InChIKey is OOAOGZZTDHKRPM-FHWLQOOXSA-N. The full InChI is InChI=1S/C19H33NO2/c1-3-4-5-6-10-18-12-11-17-9-7-8-13-19(17,15-21)20(18)14-16(2)22/h15,17-18H,3-14H2,1-2H3/t17-,18-,19-/m0/s1.
What are the key properties of (2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde?
(2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde has a molecular weight of 307.48 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,8aR)-2-hexyl-1-(2-oxopropyl)-2,3,4,4a,5,6,7,8-octahydroquinoline-8a-carbaldehyde is sourced from PubChem (CID 11150957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).