5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde

C12H17NO — CID 87952582

IUPAC5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde
SMILESCC1CCC(C)C2NC(C=O)=CC=C12
InChIInChI=1S/C12H17NO/c1-8-3-4-9(2)12-11(8)6-5-10(7-14)13-12/h5-9,12-13H,3-4H2,1-2H3
InChIKeyKGKKUXHMUNNJKL-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.03
Rot. Bonds1

About 5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde

5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde (PubChem CID 87952582) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde.

Molecular Properties

Compound Name5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde
PubChem CID87952582
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde
SMILESCC1CCC(C)C2NC(C=O)=CC=C12
InChIInChI=1S/C12H17NO/c1-8-3-4-9(2)12-11(8)6-5-10(7-14)13-12/h5-9,12-13H,3-4H2,1-2H3
InChIKeyKGKKUXHMUNNJKL-UHFFFAOYSA-N
XLogP2.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
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 5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde?
The IUPAC name of 5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde (CID 87952582) is 5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde.
What is the SMILES notation for 5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde?
The canonical SMILES for 5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde is CC1CCC(C)C2NC(C=O)=CC=C12.
What is the InChIKey of 5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde?
The InChIKey is KGKKUXHMUNNJKL-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/h5-9,12-13H,3-4H2,1-2H3.
What are the key properties of 5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde?
5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde has a molecular weight of 191.27 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-1,5,6,7,8,8a-hexahydroquinoline-2-carbaldehyde is sourced from PubChem (CID 87952582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).