2-methylpropoxycarbonyl formate

C6H10O4 — CID 20708629

IUPAC2-methylpropoxycarbonyl formate
SMILESCC(C)COC(=O)OC=O
InChIInChI=1S/C6H10O4/c1-5(2)3-9-6(8)10-4-7/h4-5H,3H2,1-2H3
InChIKeyUTCBETRRBIGWAC-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.95
Rot. Bonds3

About 2-methylpropoxycarbonyl formate

2-methylpropoxycarbonyl formate (PubChem CID 20708629) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl formate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl formate
PubChem CID20708629
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name2-methylpropoxycarbonyl formate
SMILESCC(C)COC(=O)OC=O
InChIInChI=1S/C6H10O4/c1-5(2)3-9-6(8)10-4-7/h4-5H,3H2,1-2H3
InChIKeyUTCBETRRBIGWAC-UHFFFAOYSA-N
XLogP0.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of 2-methylpropoxycarbonyl formate (CID 20708629) is 2-methylpropoxycarbonyl formate.
What is the SMILES notation for 2-methylpropoxycarbonyl formate?
The canonical SMILES for 2-methylpropoxycarbonyl formate is CC(C)COC(=O)OC=O.
What is the InChIKey of 2-methylpropoxycarbonyl formate?
The InChIKey is UTCBETRRBIGWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-5(2)3-9-6(8)10-4-7/h4-5H,3H2,1-2H3.
What are the key properties of 2-methylpropoxycarbonyl formate?
2-methylpropoxycarbonyl formate has a molecular weight of 146.14 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl formate is sourced from PubChem (CID 20708629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).