2,4-dimethylpentan-3-yl carbonochloridate

C8H15ClO2 — CID 11041290

IUPAC2,4-dimethylpentan-3-yl carbonochloridate
SMILESCC(C)C(OC(=O)Cl)C(C)C
InChIInChI=1S/C8H15ClO2/c1-5(2)7(6(3)4)11-8(9)10/h5-7H,1-4H3
InChIKeyWDBJMZSPVACLDL-UHFFFAOYSA-N
MW178.66 g/mol
LogP3.04
Rot. Bonds3

About 2,4-dimethylpentan-3-yl carbonochloridate

2,4-dimethylpentan-3-yl carbonochloridate (PubChem CID 11041290) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl carbonochloridate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl carbonochloridate
PubChem CID11041290
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Name2,4-dimethylpentan-3-yl carbonochloridate
SMILESCC(C)C(OC(=O)Cl)C(C)C
InChIInChI=1S/C8H15ClO2/c1-5(2)7(6(3)4)11-8(9)10/h5-7H,1-4H3
InChIKeyWDBJMZSPVACLDL-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 53.04
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 2,4-dimethylpentan-3-yl carbonochloridate?
The IUPAC name of 2,4-dimethylpentan-3-yl carbonochloridate (CID 11041290) is 2,4-dimethylpentan-3-yl carbonochloridate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl carbonochloridate?
The canonical SMILES for 2,4-dimethylpentan-3-yl carbonochloridate is CC(C)C(OC(=O)Cl)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl carbonochloridate?
The InChIKey is WDBJMZSPVACLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-5(2)7(6(3)4)11-8(9)10/h5-7H,1-4H3.
What are the key properties of 2,4-dimethylpentan-3-yl carbonochloridate?
2,4-dimethylpentan-3-yl carbonochloridate has a molecular weight of 178.66 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl carbonochloridate is sourced from PubChem (CID 11041290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).