5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum

C17H22LaNO2- — CID 58710113

IUPAC5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum
SMILESCc1[c-]n(C)c(=O)c(C(=O)/C=C/C2CCCCC2)c1C.[La]
InChIInChI=1S/C17H22NO2.La/c1-12-11-18(3)17(20)16(13(12)2)15(19)10-9-14-7-5-4-6-8-14;/h9-10,14H,4-8H2,1-3H3;/q-1;/b10-9+;
InChIKeyPYYRFLLGRZMNEP-RRABGKBLSA-N
MW411.27 g/mol
LogP3.12
Rot. Bonds3

About 5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum

5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum (PubChem CID 58710113) has the molecular formula C17H22LaNO2- and a molecular weight of 411.27 g/mol. Its IUPAC name is 5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum.

Molecular Properties

Compound Name5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum
PubChem CID58710113
Molecular FormulaC17H22LaNO2-
Molecular Weight411.27 g/mol
Exact Mass411.07
IUPAC Name5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum
SMILESCc1[c-]n(C)c(=O)c(C(=O)/C=C/C2CCCCC2)c1C.[La]
InChIInChI=1S/C17H22NO2.La/c1-12-11-18(3)17(20)16(13(12)2)15(19)10-9-14-7-5-4-6-8-14;/h9-10,14H,4-8H2,1-3H3;/q-1;/b10-9+;
InChIKeyPYYRFLLGRZMNEP-RRABGKBLSA-N
XLogP3.12
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum?
The IUPAC name of 5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum (CID 58710113) is 5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum.
What is the SMILES notation for 5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum?
The canonical SMILES for 5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum is Cc1[c-]n(C)c(=O)c(C(=O)/C=C/C2CCCCC2)c1C.[La].
What is the InChIKey of 5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum?
The InChIKey is PYYRFLLGRZMNEP-RRABGKBLSA-N. The full InChI is InChI=1S/C17H22NO2.La/c1-12-11-18(3)17(20)16(13(12)2)15(19)10-9-14-7-5-4-6-8-14;/h9-10,14H,4-8H2,1-3H3;/q-1;/b10-9+;.
What are the key properties of 5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum?
5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum has a molecular weight of 411.27 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-cyclohexylprop-2-enoyl]-1,3,4-trimethyl-2H-pyridin-2-id-6-one;lanthanum is sourced from PubChem (CID 58710113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).