(3,3-dimethyl-2-oxobutyl) carbonochloridate

C7H11ClO3 — CID 87424641

IUPAC(3,3-dimethyl-2-oxobutyl) carbonochloridate
SMILESCC(C)(C)C(=O)COC(=O)Cl
InChIInChI=1S/C7H11ClO3/c1-7(2,3)5(9)4-11-6(8)10/h4H2,1-3H3
InChIKeyDTUYYQZOEGHWGC-UHFFFAOYSA-N
MW178.61 g/mol
LogP1.98
Rot. Bonds2

About (3,3-dimethyl-2-oxobutyl) carbonochloridate

(3,3-dimethyl-2-oxobutyl) carbonochloridate (PubChem CID 87424641) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) carbonochloridate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) carbonochloridate
PubChem CID87424641
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name(3,3-dimethyl-2-oxobutyl) carbonochloridate
SMILESCC(C)(C)C(=O)COC(=O)Cl
InChIInChI=1S/C7H11ClO3/c1-7(2,3)5(9)4-11-6(8)10/h4H2,1-3H3
InChIKeyDTUYYQZOEGHWGC-UHFFFAOYSA-N
XLogP1.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) carbonochloridate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) carbonochloridate (CID 87424641) is (3,3-dimethyl-2-oxobutyl) carbonochloridate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) carbonochloridate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) carbonochloridate is CC(C)(C)C(=O)COC(=O)Cl.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) carbonochloridate?
The InChIKey is DTUYYQZOEGHWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-7(2,3)5(9)4-11-6(8)10/h4H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) carbonochloridate?
(3,3-dimethyl-2-oxobutyl) carbonochloridate has a molecular weight of 178.61 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) carbonochloridate is sourced from PubChem (CID 87424641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).