3,3-dimethylbutan-2-yl carbonochloridate

C7H13ClO2 — CID 12601449

IUPAC3,3-dimethylbutan-2-yl carbonochloridate
SMILESCC(OC(=O)Cl)C(C)(C)C
InChIInChI=1S/C7H13ClO2/c1-5(7(2,3)4)10-6(8)9/h5H,1-4H3
InChIKeyJIMYICRHCSFQPN-UHFFFAOYSA-N
MW164.63 g/mol
LogP2.80
Rot. Bonds1

About 3,3-dimethylbutan-2-yl carbonochloridate

3,3-dimethylbutan-2-yl carbonochloridate (PubChem CID 12601449) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl carbonochloridate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl carbonochloridate
PubChem CID12601449
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name3,3-dimethylbutan-2-yl carbonochloridate
SMILESCC(OC(=O)Cl)C(C)(C)C
InChIInChI=1S/C7H13ClO2/c1-5(7(2,3)4)10-6(8)9/h5H,1-4H3
InChIKeyJIMYICRHCSFQPN-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dimethylbutan-2-yl carbonochloridate?
The IUPAC name of 3,3-dimethylbutan-2-yl carbonochloridate (CID 12601449) is 3,3-dimethylbutan-2-yl carbonochloridate.
What is the SMILES notation for 3,3-dimethylbutan-2-yl carbonochloridate?
The canonical SMILES for 3,3-dimethylbutan-2-yl carbonochloridate is CC(OC(=O)Cl)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl carbonochloridate?
The InChIKey is JIMYICRHCSFQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-5(7(2,3)4)10-6(8)9/h5H,1-4H3.
What are the key properties of 3,3-dimethylbutan-2-yl carbonochloridate?
3,3-dimethylbutan-2-yl carbonochloridate has a molecular weight of 164.63 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl carbonochloridate is sourced from PubChem (CID 12601449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).