2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate

C11H19ClO6 — CID 90931875

IUPAC2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.CC(C)COC(=O)OC=O
InChIInChI=1S/C6H10O4.C5H9ClO2/c1-5(2)3-9-6(8)10-4-7;1-4(2)3-8-5(6)7/h4-5H,3H2,1-2H3;4H,3H2,1-2H3
InChIKeyMEAVUXWESBBPFX-UHFFFAOYSA-N
MW282.72 g/mol
LogP2.97
Rot. Bonds5

About 2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate

2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate (PubChem CID 90931875) has the molecular formula C11H19ClO6 and a molecular weight of 282.72 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate
PubChem CID90931875
Molecular FormulaC11H19ClO6
Molecular Weight282.72 g/mol
Exact Mass282.09
IUPAC Name2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.CC(C)COC(=O)OC=O
InChIInChI=1S/C6H10O4.C5H9ClO2/c1-5(2)3-9-6(8)10-4-7;1-4(2)3-8-5(6)7/h4-5H,3H2,1-2H3;4H,3H2,1-2H3
InChIKeyMEAVUXWESBBPFX-UHFFFAOYSA-N
XLogP2.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate?
The IUPAC name of 2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate (CID 90931875) is 2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate.
What is the SMILES notation for 2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate?
The canonical SMILES for 2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate is CC(C)COC(=O)Cl.CC(C)COC(=O)OC=O.
What is the InChIKey of 2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate?
The InChIKey is MEAVUXWESBBPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C5H9ClO2/c1-5(2)3-9-6(8)10-4-7;1-4(2)3-8-5(6)7/h4-5H,3H2,1-2H3;4H,3H2,1-2H3.
What are the key properties of 2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate?
2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate has a molecular weight of 282.72 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl formate;2-methylpropyl carbonochloridate is sourced from PubChem (CID 90931875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).