5-methyl-3-oxo-2-propan-2-ylhexanethial

C10H18OS — CID 22766239

IUPAC5-methyl-3-oxo-2-propan-2-ylhexanethial
SMILESCC(C)CC(=O)C(C=S)C(C)C
InChIInChI=1S/C10H18OS/c1-7(2)5-10(11)9(6-12)8(3)4/h6-9H,5H2,1-4H3
InChIKeyFRLBDJXQTLOLKD-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.87
Rot. Bonds5

About 5-methyl-3-oxo-2-propan-2-ylhexanethial

5-methyl-3-oxo-2-propan-2-ylhexanethial (PubChem CID 22766239) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 5-methyl-3-oxo-2-propan-2-ylhexanethial.

Molecular Properties

Compound Name5-methyl-3-oxo-2-propan-2-ylhexanethial
PubChem CID22766239
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name5-methyl-3-oxo-2-propan-2-ylhexanethial
SMILESCC(C)CC(=O)C(C=S)C(C)C
InChIInChI=1S/C10H18OS/c1-7(2)5-10(11)9(6-12)8(3)4/h6-9H,5H2,1-4H3
InChIKeyFRLBDJXQTLOLKD-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.87
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 5-methyl-3-oxo-2-propan-2-ylhexanethial?
The IUPAC name of 5-methyl-3-oxo-2-propan-2-ylhexanethial (CID 22766239) is 5-methyl-3-oxo-2-propan-2-ylhexanethial.
What is the SMILES notation for 5-methyl-3-oxo-2-propan-2-ylhexanethial?
The canonical SMILES for 5-methyl-3-oxo-2-propan-2-ylhexanethial is CC(C)CC(=O)C(C=S)C(C)C.
What is the InChIKey of 5-methyl-3-oxo-2-propan-2-ylhexanethial?
The InChIKey is FRLBDJXQTLOLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-7(2)5-10(11)9(6-12)8(3)4/h6-9H,5H2,1-4H3.
What are the key properties of 5-methyl-3-oxo-2-propan-2-ylhexanethial?
5-methyl-3-oxo-2-propan-2-ylhexanethial has a molecular weight of 186.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxo-2-propan-2-ylhexanethial is sourced from PubChem (CID 22766239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).