5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde

C12H17NO — CID 57315517

IUPAC5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde
SMILESCC1CCC(C)C2N=C(C=O)CC=C12
InChIInChI=1S/C12H17NO/c1-8-3-4-9(2)12-11(8)6-5-10(7-14)13-12/h6-9,12H,3-5H2,1-2H3
InChIKeyCCLYCSFQYYAUQD-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.39
Rot. Bonds1

About 5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde

5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde (PubChem CID 57315517) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde.

Molecular Properties

Compound Name5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde
PubChem CID57315517
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde
SMILESCC1CCC(C)C2N=C(C=O)CC=C12
InChIInChI=1S/C12H17NO/c1-8-3-4-9(2)12-11(8)6-5-10(7-14)13-12/h6-9,12H,3-5H2,1-2H3
InChIKeyCCLYCSFQYYAUQD-UHFFFAOYSA-N
XLogP2.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 101259456
(5R)-5-methylcyclohexene-1-carbaldehyde
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(2R,5R)-2-methylbicyclo[3.1.0]hex-1(6)-ene
CID 149455219
4,5-dimethylcyclohept-3-ene-1-carbaldehyde
CID 143847275
1,2,3,6-tetramethylcyclohexene
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1-methoxy-5,6-dimethylcyclohexene
CID 129151578
(1R)-1-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 100929671
3-(2-methylcyclobutyl)imidazole-4-carbaldehyde
CID 130556530
(4R,7S,10R)-4,10-dimethyl-7-propan-2-ylcyclodecene-1-carbaldehyde
CID 91581522
(3aS,4R)-7-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 135068428
5-[(2-methylcyclobutyl)amino]-1,3-thiazole-4-carboxylic acid
CID 130556460

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde?
The IUPAC name of 5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde (CID 57315517) is 5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde.
What is the SMILES notation for 5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde?
The canonical SMILES for 5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde is CC1CCC(C)C2N=C(C=O)CC=C12.
What is the InChIKey of 5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde?
The InChIKey is CCLYCSFQYYAUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-8-3-4-9(2)12-11(8)6-5-10(7-14)13-12/h6-9,12H,3-5H2,1-2H3.
What are the key properties of 5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde?
5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde has a molecular weight of 191.27 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-3,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde is sourced from PubChem (CID 57315517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).