3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum

C17H22NO2Ta- — CID 58710132

IUPAC3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum
SMILESCc1[n-]c(=O)c(C(=O)/C=C/C2CCCCC2)c(C)c1C.[Ta]
InChIInChI=1S/C17H23NO2.Ta/c1-11-12(2)16(17(20)18-13(11)3)15(19)10-9-14-7-5-4-6-8-14;/h9-10,14H,4-8H2,1-3H3,(H,18,19,20);/p-1/b10-9+;
InChIKeyVTNVBTOWOHLZIO-RRABGKBLSA-M
MW453.32 g/mol
LogP3.25
Rot. Bonds3

About 3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum

3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum (PubChem CID 58710132) has the molecular formula C17H22NO2Ta- and a molecular weight of 453.32 g/mol. Its IUPAC name is 3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum.

Molecular Properties

Compound Name3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum
PubChem CID58710132
Molecular FormulaC17H22NO2Ta-
Molecular Weight453.32 g/mol
Exact Mass453.11
IUPAC Name3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum
SMILESCc1[n-]c(=O)c(C(=O)/C=C/C2CCCCC2)c(C)c1C.[Ta]
InChIInChI=1S/C17H23NO2.Ta/c1-11-12(2)16(17(20)18-13(11)3)15(19)10-9-14-7-5-4-6-8-14;/h9-10,14H,4-8H2,1-3H3,(H,18,19,20);/p-1/b10-9+;
InChIKeyVTNVBTOWOHLZIO-RRABGKBLSA-M
XLogP3.25
TPSA48.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum?
The IUPAC name of 3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum (CID 58710132) is 3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum.
What is the SMILES notation for 3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum?
The canonical SMILES for 3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum is Cc1[n-]c(=O)c(C(=O)/C=C/C2CCCCC2)c(C)c1C.[Ta].
What is the InChIKey of 3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum?
The InChIKey is VTNVBTOWOHLZIO-RRABGKBLSA-M. The full InChI is InChI=1S/C17H23NO2.Ta/c1-11-12(2)16(17(20)18-13(11)3)15(19)10-9-14-7-5-4-6-8-14;/h9-10,14H,4-8H2,1-3H3,(H,18,19,20);/p-1/b10-9+;.
What are the key properties of 3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum?
3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum has a molecular weight of 453.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-cyclohexylprop-2-enoyl]-4,5,6-trimethylpyridin-1-id-2-one;tantalum is sourced from PubChem (CID 58710132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).