dipropan-2-yl carbonate;methyl carbonochloridate

C9H17ClO5 — CID 160598878

IUPACdipropan-2-yl carbonate;methyl carbonochloridate
SMILESCC(C)OC(=O)OC(C)C.COC(=O)Cl
InChIInChI=1S/C7H14O3.C2H3ClO2/c1-5(2)9-7(8)10-6(3)4;1-5-2(3)4/h5-6H,1-4H3;1H3
InChIKeyRDZULVOZBZIKOM-UHFFFAOYSA-N
MW240.68 g/mol
LogP2.95
Rot. Bonds2

About dipropan-2-yl carbonate;methyl carbonochloridate

dipropan-2-yl carbonate;methyl carbonochloridate (PubChem CID 160598878) has the molecular formula C9H17ClO5 and a molecular weight of 240.68 g/mol. Its IUPAC name is dipropan-2-yl carbonate;methyl carbonochloridate.

Molecular Properties

Compound Namedipropan-2-yl carbonate;methyl carbonochloridate
PubChem CID160598878
Molecular FormulaC9H17ClO5
Molecular Weight240.68 g/mol
Exact Mass240.08
IUPAC Namedipropan-2-yl carbonate;methyl carbonochloridate
SMILESCC(C)OC(=O)OC(C)C.COC(=O)Cl
InChIInChI=1S/C7H14O3.C2H3ClO2/c1-5(2)9-7(8)10-6(3)4;1-5-2(3)4/h5-6H,1-4H3;1H3
InChIKeyRDZULVOZBZIKOM-UHFFFAOYSA-N
XLogP2.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.68
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dipropan-2-yl carbonate;methyl carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl carbonate;methyl carbonochloridate?
The IUPAC name of dipropan-2-yl carbonate;methyl carbonochloridate (CID 160598878) is dipropan-2-yl carbonate;methyl carbonochloridate.
What is the SMILES notation for dipropan-2-yl carbonate;methyl carbonochloridate?
The canonical SMILES for dipropan-2-yl carbonate;methyl carbonochloridate is CC(C)OC(=O)OC(C)C.COC(=O)Cl.
What is the InChIKey of dipropan-2-yl carbonate;methyl carbonochloridate?
The InChIKey is RDZULVOZBZIKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3.C2H3ClO2/c1-5(2)9-7(8)10-6(3)4;1-5-2(3)4/h5-6H,1-4H3;1H3.
What are the key properties of dipropan-2-yl carbonate;methyl carbonochloridate?
dipropan-2-yl carbonate;methyl carbonochloridate has a molecular weight of 240.68 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl carbonate;methyl carbonochloridate is sourced from PubChem (CID 160598878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).