1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone

C20H31NO — CID 123726371

IUPAC1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone
SMILESCCC(C)=CC=C(C)C1C=C2CCCN(C(C)=O)C2C(C)C1
InChIInChI=1S/C20H31NO/c1-6-14(2)9-10-15(3)19-12-16(4)20-18(13-19)8-7-11-21(20)17(5)22/h9-10,13,16,19-20H,6-8,11-12H2,1-5H3
InChIKeyAMJYLJLXHCRPAZ-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.88
Rot. Bonds3

About 1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone

1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone (PubChem CID 123726371) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone
PubChem CID123726371
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone
SMILESCCC(C)=CC=C(C)C1C=C2CCCN(C(C)=O)C2C(C)C1
InChIInChI=1S/C20H31NO/c1-6-14(2)9-10-15(3)19-12-16(4)20-18(13-19)8-7-11-21(20)17(5)22/h9-10,13,16,19-20H,6-8,11-12H2,1-5H3
InChIKeyAMJYLJLXHCRPAZ-UHFFFAOYSA-N
XLogP4.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone (CID 123726371) is 1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone is CCC(C)=CC=C(C)C1C=C2CCCN(C(C)=O)C2C(C)C1.
What is the InChIKey of 1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone?
The InChIKey is AMJYLJLXHCRPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-6-14(2)9-10-15(3)19-12-16(4)20-18(13-19)8-7-11-21(20)17(5)22/h9-10,13,16,19-20H,6-8,11-12H2,1-5H3.
What are the key properties of 1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone?
1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone has a molecular weight of 301.47 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-methyl-6-(5-methylhepta-2,4-dien-2-yl)-3,4,6,7,8,8a-hexahydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 123726371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).