(2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one

C19H32ClNO — CID 10758459

IUPAC(2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one
SMILESC=CCC[C@]12CCCC[C@H]1C(=O)C[C@H](CCCCCC)N2Cl
InChIInChI=1S/C19H32ClNO/c1-3-5-7-8-11-16-15-18(22)17-12-9-10-14-19(17,21(16)20)13-6-4-2/h4,16-17H,2-3,5-15H2,1H3/t16-,17-,19-/m0/s1
InChIKeyFUKLTONOFGRIAH-LNLFQRSKSA-N
MW325.92 g/mol
LogP5.65
Rot. Bonds8

About (2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one

(2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one (PubChem CID 10758459) has the molecular formula C19H32ClNO and a molecular weight of 325.92 g/mol. Its IUPAC name is (2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one.

Molecular Properties

Compound Name(2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one
PubChem CID10758459
Molecular FormulaC19H32ClNO
Molecular Weight325.92 g/mol
Exact Mass325.22
IUPAC Name(2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one
SMILESC=CCC[C@]12CCCC[C@H]1C(=O)C[C@H](CCCCCC)N2Cl
InChIInChI=1S/C19H32ClNO/c1-3-5-7-8-11-16-15-18(22)17-12-9-10-14-19(17,21(16)20)13-6-4-2/h4,16-17H,2-3,5-15H2,1H3/t16-,17-,19-/m0/s1
InChIKeyFUKLTONOFGRIAH-LNLFQRSKSA-N
XLogP5.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.92
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one?
The IUPAC name of (2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one (CID 10758459) is (2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one.
What is the SMILES notation for (2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one?
The canonical SMILES for (2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one is C=CCC[C@]12CCCC[C@H]1C(=O)C[C@H](CCCCCC)N2Cl.
What is the InChIKey of (2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one?
The InChIKey is FUKLTONOFGRIAH-LNLFQRSKSA-N. The full InChI is InChI=1S/C19H32ClNO/c1-3-5-7-8-11-16-15-18(22)17-12-9-10-14-19(17,21(16)20)13-6-4-2/h4,16-17H,2-3,5-15H2,1H3/t16-,17-,19-/m0/s1.
What are the key properties of (2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one?
(2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one has a molecular weight of 325.92 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one is sourced from PubChem (CID 10758459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).