2-methylpentan-2-yl carbonochloridate

C7H13ClO2 — CID 71327232

IUPAC2-methylpentan-2-yl carbonochloridate
SMILESCCCC(C)(C)OC(=O)Cl
InChIInChI=1S/C7H13ClO2/c1-4-5-7(2,3)10-6(8)9/h4-5H2,1-3H3
InChIKeySOANSRQQNXHNRD-UHFFFAOYSA-N
MW164.63 g/mol
LogP2.94
Rot. Bonds3

About 2-methylpentan-2-yl carbonochloridate

2-methylpentan-2-yl carbonochloridate (PubChem CID 71327232) has the molecular formula C7H13ClO2 and a molecular weight of 164.63 g/mol. Its IUPAC name is 2-methylpentan-2-yl carbonochloridate.

Molecular Properties

Compound Name2-methylpentan-2-yl carbonochloridate
PubChem CID71327232
Molecular FormulaC7H13ClO2
Molecular Weight164.63 g/mol
Exact Mass164.06
IUPAC Name2-methylpentan-2-yl carbonochloridate
SMILESCCCC(C)(C)OC(=O)Cl
InChIInChI=1S/C7H13ClO2/c1-4-5-7(2,3)10-6(8)9/h4-5H2,1-3H3
InChIKeySOANSRQQNXHNRD-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 52.94
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 2-methylpentan-2-yl carbonochloridate?
The IUPAC name of 2-methylpentan-2-yl carbonochloridate (CID 71327232) is 2-methylpentan-2-yl carbonochloridate.
What is the SMILES notation for 2-methylpentan-2-yl carbonochloridate?
The canonical SMILES for 2-methylpentan-2-yl carbonochloridate is CCCC(C)(C)OC(=O)Cl.
What is the InChIKey of 2-methylpentan-2-yl carbonochloridate?
The InChIKey is SOANSRQQNXHNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2/c1-4-5-7(2,3)10-6(8)9/h4-5H2,1-3H3.
What are the key properties of 2-methylpentan-2-yl carbonochloridate?
2-methylpentan-2-yl carbonochloridate has a molecular weight of 164.63 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl carbonochloridate is sourced from PubChem (CID 71327232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).