3-methylbutanoylchloranium

C5H10ClO+ — CID 143335257

IUPAC3-methylbutanoylchloranium
SMILESCC(C)CC(=O)[ClH+]
InChIInChI=1S/C5H10ClO/c1-4(2)3-5(6)7/h4,6H,3H2,1-2H3/q+1
InChIKeyBJOIGTNPLNXEIH-UHFFFAOYSA-N
MW121.59 g/mol
LogP0.84
Rot. Bonds2

About 3-methylbutanoylchloranium

3-methylbutanoylchloranium (PubChem CID 143335257) has the molecular formula C5H10ClO+ and a molecular weight of 121.59 g/mol. Its IUPAC name is 3-methylbutanoylchloranium.

Molecular Properties

Compound Name3-methylbutanoylchloranium
PubChem CID143335257
Molecular FormulaC5H10ClO+
Molecular Weight121.59 g/mol
Exact Mass121.04
IUPAC Name3-methylbutanoylchloranium
SMILESCC(C)CC(=O)[ClH+]
InChIInChI=1S/C5H10ClO/c1-4(2)3-5(6)7/h4,6H,3H2,1-2H3/q+1
InChIKeyBJOIGTNPLNXEIH-UHFFFAOYSA-N
XLogP0.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.59
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutanoic acid
CID 20849036
calcium 4-methyl-2-oxopentanoate
CID 3016698
N-hydroxy-3-methylbutanamide
CID 13258739
CID 87948469
CID 87948469
3-methylbutanamide
CID 87933309
argon;3-methylbutanoic acid
CID 158006921
2,8-dimethylnonane-4,5,6-trione
CID 141143930
chloromethane;2,6-dimethylheptan-4-one
CID 174654113
methanol;4-methylpentan-2-one;hydrate
CID 87964162
4-methylpentan-2-one;propane
CID 22138072
hydrazine;3-methylbutanoic acid
CID 175217584
calcium bis(3-methylbutanoate)
CID 6453767

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoylchloranium?
The IUPAC name of 3-methylbutanoylchloranium (CID 143335257) is 3-methylbutanoylchloranium.
What is the SMILES notation for 3-methylbutanoylchloranium?
The canonical SMILES for 3-methylbutanoylchloranium is CC(C)CC(=O)[ClH+].
What is the InChIKey of 3-methylbutanoylchloranium?
The InChIKey is BJOIGTNPLNXEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClO/c1-4(2)3-5(6)7/h4,6H,3H2,1-2H3/q+1.
What are the key properties of 3-methylbutanoylchloranium?
3-methylbutanoylchloranium has a molecular weight of 121.59 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoylchloranium is sourced from PubChem (CID 143335257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).