ethyl formate;propan-2-yl formate

C7H14O4 — CID 22572010

IUPACethyl formate;propan-2-yl formate
SMILESCC(C)OC=O.CCOC=O
InChIInChI=1S/C4H8O2.C3H6O2/c1-4(2)6-3-5;1-2-5-3-4/h3-4H,1-2H3;3H,2H2,1H3
InChIKeyBAEJVNMGSWHWQJ-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.75
Rot. Bonds4

About ethyl formate;propan-2-yl formate

ethyl formate;propan-2-yl formate (PubChem CID 22572010) has the molecular formula C7H14O4 and a molecular weight of 162.19 g/mol. Its IUPAC name is ethyl formate;propan-2-yl formate.

Molecular Properties

Compound Nameethyl formate;propan-2-yl formate
PubChem CID22572010
Molecular FormulaC7H14O4
Molecular Weight162.19 g/mol
Exact Mass162.09
IUPAC Nameethyl formate;propan-2-yl formate
SMILESCC(C)OC=O.CCOC=O
InChIInChI=1S/C4H8O2.C3H6O2/c1-4(2)6-3-5;1-2-5-3-4/h3-4H,1-2H3;3H,2H2,1H3
InChIKeyBAEJVNMGSWHWQJ-UHFFFAOYSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;propan-2-yl formate?
The IUPAC name of ethyl formate;propan-2-yl formate (CID 22572010) is ethyl formate;propan-2-yl formate.
What is the SMILES notation for ethyl formate;propan-2-yl formate?
The canonical SMILES for ethyl formate;propan-2-yl formate is CC(C)OC=O.CCOC=O.
What is the InChIKey of ethyl formate;propan-2-yl formate?
The InChIKey is BAEJVNMGSWHWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H6O2/c1-4(2)6-3-5;1-2-5-3-4/h3-4H,1-2H3;3H,2H2,1H3.
What are the key properties of ethyl formate;propan-2-yl formate?
ethyl formate;propan-2-yl formate has a molecular weight of 162.19 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;propan-2-yl formate is sourced from PubChem (CID 22572010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).