3-carbonochloridoyloxy-2,3-dimethylbutanoic acid

C7H11ClO4 — CID 88701107

IUPAC3-carbonochloridoyloxy-2,3-dimethylbutanoic acid
SMILESCC(C(=O)O)C(C)(C)OC(=O)Cl
InChIInChI=1S/C7H11ClO4/c1-4(5(9)10)7(2,3)12-6(8)11/h4H,1-3H3,(H,9,10)
InChIKeyNKIHIIYHSDIJOE-UHFFFAOYSA-N
MW194.61 g/mol
LogP1.86
Rot. Bonds3

About 3-carbonochloridoyloxy-2,3-dimethylbutanoic acid

3-carbonochloridoyloxy-2,3-dimethylbutanoic acid (PubChem CID 88701107) has the molecular formula C7H11ClO4 and a molecular weight of 194.61 g/mol. Its IUPAC name is 3-carbonochloridoyloxy-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name3-carbonochloridoyloxy-2,3-dimethylbutanoic acid
PubChem CID88701107
Molecular FormulaC7H11ClO4
Molecular Weight194.61 g/mol
Exact Mass194.03
IUPAC Name3-carbonochloridoyloxy-2,3-dimethylbutanoic acid
SMILESCC(C(=O)O)C(C)(C)OC(=O)Cl
InChIInChI=1S/C7H11ClO4/c1-4(5(9)10)7(2,3)12-6(8)11/h4H,1-3H3,(H,9,10)
InChIKeyNKIHIIYHSDIJOE-UHFFFAOYSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloropropan-2-yl carbonochloridate
CID 54538343
3-hydroxy-2,3,5-trimethylhexanoic acid
CID 62399218
chloroform;3,3,3-trichloro-2-methylpropanoic acid
CID 173429800
(2R)-2-hydroxy-2,3-dimethylbutanedioic acid
CID 87312032
2,3,3-trimethyl-4-oxobutanoic acid
CID 88875701
2-methylbutan-2-yl carbonochloridate
CID 15051328
2-methylpropanoic acid;ruthenium
CID 88674751
2,3,3-trimethylpent-4-enoic acid
CID 549584
2-carbonochloridoyloxy-2-methylpentanoic acid
CID 57096722
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid
CID 174872694
2,3-dimethylbutan-2-yl carbamate
CID 20975410

Frequently Asked Questions

What is the IUPAC name of 3-carbonochloridoyloxy-2,3-dimethylbutanoic acid?
The IUPAC name of 3-carbonochloridoyloxy-2,3-dimethylbutanoic acid (CID 88701107) is 3-carbonochloridoyloxy-2,3-dimethylbutanoic acid.
What is the SMILES notation for 3-carbonochloridoyloxy-2,3-dimethylbutanoic acid?
The canonical SMILES for 3-carbonochloridoyloxy-2,3-dimethylbutanoic acid is CC(C(=O)O)C(C)(C)OC(=O)Cl.
What is the InChIKey of 3-carbonochloridoyloxy-2,3-dimethylbutanoic acid?
The InChIKey is NKIHIIYHSDIJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO4/c1-4(5(9)10)7(2,3)12-6(8)11/h4H,1-3H3,(H,9,10).
What are the key properties of 3-carbonochloridoyloxy-2,3-dimethylbutanoic acid?
3-carbonochloridoyloxy-2,3-dimethylbutanoic acid has a molecular weight of 194.61 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonochloridoyloxy-2,3-dimethylbutanoic acid is sourced from PubChem (CID 88701107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).