tert-butyl formate;ethane

C7H16O2 — CID 175326717

IUPACtert-butyl formate;ethane
SMILESCC.CC(C)(C)OC=O
InChIInChI=1S/C5H10O2.C2H6/c1-5(2,3)7-4-6;1-2/h4H,1-3H3;1-2H3
InChIKeySEPGJDLVSBMQDA-UHFFFAOYSA-N
MW132.20 g/mol
LogP1.98
Rot. Bonds1

About tert-butyl formate;ethane

tert-butyl formate;ethane (PubChem CID 175326717) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is tert-butyl formate;ethane.

Molecular Properties

Compound Nametert-butyl formate;ethane
PubChem CID175326717
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Nametert-butyl formate;ethane
SMILESCC.CC(C)(C)OC=O
InChIInChI=1S/C5H10O2.C2H6/c1-5(2,3)7-4-6;1-2/h4H,1-3H3;1-2H3
InChIKeySEPGJDLVSBMQDA-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;ethane?
The IUPAC name of tert-butyl formate;ethane (CID 175326717) is tert-butyl formate;ethane.
What is the SMILES notation for tert-butyl formate;ethane?
The canonical SMILES for tert-butyl formate;ethane is CC.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;ethane?
The InChIKey is SEPGJDLVSBMQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C2H6/c1-5(2,3)7-4-6;1-2/h4H,1-3H3;1-2H3.
What are the key properties of tert-butyl formate;ethane?
tert-butyl formate;ethane has a molecular weight of 132.20 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;ethane is sourced from PubChem (CID 175326717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).