ethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal

C21H31NO — CID 54012296

IUPACethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal
SMILESCC.CC.Cc1nc(C)c(CCC=O)c(-c2ccccc2)c1C
InChIInChI=1S/C17H19NO.2C2H6/c1-12-13(2)18-14(3)16(10-7-11-19)17(12)15-8-5-4-6-9-15;2*1-2/h4-6,8-9,11H,7,10H2,1-3H3;2*1-2H3
InChIKeyKTEPWOPTQWHDNW-UHFFFAOYSA-N
MW313.49 g/mol
LogP5.86
Rot. Bonds4

About ethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal

ethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal (PubChem CID 54012296) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is ethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal.

Molecular Properties

Compound Nameethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal
PubChem CID54012296
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Nameethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal
SMILESCC.CC.Cc1nc(C)c(CCC=O)c(-c2ccccc2)c1C
InChIInChI=1S/C17H19NO.2C2H6/c1-12-13(2)18-14(3)16(10-7-11-19)17(12)15-8-5-4-6-9-15;2*1-2/h4-6,8-9,11H,7,10H2,1-3H3;2*1-2H3
InChIKeyKTEPWOPTQWHDNW-UHFFFAOYSA-N
XLogP5.86
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethyl-2-phenylimidazol-4-yl)propanal
CID 57110840
3-(2,6-dimethylphenyl)propanal
CID 73014071
4,5,6-trimethyl-2-phenylpyrimidine
CID 21336303
4-bromo-2,6-dimethyl-3,5-diphenylpyridine
CID 134973959
3-(4,6-dimethyl-2-phenylpyrimidin-5-yl)propan-1-amine
CID 28916529
ethane;1,2,3,4,5-pentamethyl-6-phenylbenzene
CID 91414507
1-ethyl-2,3,4,5-tetramethyl-6-phenylbenzene
CID 140985823
ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate
CID 54395610
6-chloro-2-methyl-4-phenyl-3-propylquinoline
CID 2439854
ethane;methanamine;11-phenylundecanal
CID 153398504
2,5-dimethyl-3-phenyl-6-prop-2-enyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 4897063
4-butyl-5,6-dimethyl-2-phenylpyrimidine
CID 138967628

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal?
The IUPAC name of ethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal (CID 54012296) is ethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal.
What is the SMILES notation for ethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal?
The canonical SMILES for ethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal is CC.CC.Cc1nc(C)c(CCC=O)c(-c2ccccc2)c1C.
What is the InChIKey of ethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal?
The InChIKey is KTEPWOPTQWHDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO.2C2H6/c1-12-13(2)18-14(3)16(10-7-11-19)17(12)15-8-5-4-6-9-15;2*1-2/h4-6,8-9,11H,7,10H2,1-3H3;2*1-2H3.
What are the key properties of ethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal?
ethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal has a molecular weight of 313.49 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)propanal is sourced from PubChem (CID 54012296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).