ethyl 2-ethoxypropanoate;heptan-2-one

C14H28O4 — CID 18442171

IUPACethyl 2-ethoxypropanoate;heptan-2-one
SMILESCCCCCC(C)=O.CCOC(=O)C(C)OCC
InChIInChI=1S/C7H14O3.C7H14O/c1-4-9-6(3)7(8)10-5-2;1-3-4-5-6-7(2)8/h6H,4-5H2,1-3H3;3-6H2,1-2H3
InChIKeyJIEOXNZWPUPFDT-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.13
Rot. Bonds8

About ethyl 2-ethoxypropanoate;heptan-2-one

ethyl 2-ethoxypropanoate;heptan-2-one (PubChem CID 18442171) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is ethyl 2-ethoxypropanoate;heptan-2-one.

Molecular Properties

Compound Nameethyl 2-ethoxypropanoate;heptan-2-one
PubChem CID18442171
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Nameethyl 2-ethoxypropanoate;heptan-2-one
SMILESCCCCCC(C)=O.CCOC(=O)C(C)OCC
InChIInChI=1S/C7H14O3.C7H14O/c1-4-9-6(3)7(8)10-5-2;1-3-4-5-6-7(2)8/h6H,4-5H2,1-3H3;3-6H2,1-2H3
InChIKeyJIEOXNZWPUPFDT-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxypropanoate;heptan-2-one?
The IUPAC name of ethyl 2-ethoxypropanoate;heptan-2-one (CID 18442171) is ethyl 2-ethoxypropanoate;heptan-2-one.
What is the SMILES notation for ethyl 2-ethoxypropanoate;heptan-2-one?
The canonical SMILES for ethyl 2-ethoxypropanoate;heptan-2-one is CCCCCC(C)=O.CCOC(=O)C(C)OCC.
What is the InChIKey of ethyl 2-ethoxypropanoate;heptan-2-one?
The InChIKey is JIEOXNZWPUPFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3.C7H14O/c1-4-9-6(3)7(8)10-5-2;1-3-4-5-6-7(2)8/h6H,4-5H2,1-3H3;3-6H2,1-2H3.
What are the key properties of ethyl 2-ethoxypropanoate;heptan-2-one?
ethyl 2-ethoxypropanoate;heptan-2-one has a molecular weight of 260.37 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxypropanoate;heptan-2-one is sourced from PubChem (CID 18442171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).