2,2,4-trimethyl-3-oxopentanethial

C8H14OS — CID 89056497

IUPAC2,2,4-trimethyl-3-oxopentanethial
SMILESCC(C)C(=O)C(C)(C)C=S
InChIInChI=1S/C8H14OS/c1-6(2)7(9)8(3,4)5-10/h5-6H,1-4H3
InChIKeyLFCJISYMFXXEEF-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.24
Rot. Bonds3

About 2,2,4-trimethyl-3-oxopentanethial

2,2,4-trimethyl-3-oxopentanethial (PubChem CID 89056497) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 2,2,4-trimethyl-3-oxopentanethial.

Molecular Properties

Compound Name2,2,4-trimethyl-3-oxopentanethial
PubChem CID89056497
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name2,2,4-trimethyl-3-oxopentanethial
SMILESCC(C)C(=O)C(C)(C)C=S
InChIInChI=1S/C8H14OS/c1-6(2)7(9)8(3,4)5-10/h5-6H,1-4H3
InChIKeyLFCJISYMFXXEEF-UHFFFAOYSA-N
XLogP2.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-3-oxopentanethial?
The IUPAC name of 2,2,4-trimethyl-3-oxopentanethial (CID 89056497) is 2,2,4-trimethyl-3-oxopentanethial.
What is the SMILES notation for 2,2,4-trimethyl-3-oxopentanethial?
The canonical SMILES for 2,2,4-trimethyl-3-oxopentanethial is CC(C)C(=O)C(C)(C)C=S.
What is the InChIKey of 2,2,4-trimethyl-3-oxopentanethial?
The InChIKey is LFCJISYMFXXEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-6(2)7(9)8(3,4)5-10/h5-6H,1-4H3.
What are the key properties of 2,2,4-trimethyl-3-oxopentanethial?
2,2,4-trimethyl-3-oxopentanethial has a molecular weight of 158.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-3-oxopentanethial is sourced from PubChem (CID 89056497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).