ethyl 3-ethoxycarbonyloxy-2-propylheptanoate

C15H28O5 — CID 122517253

IUPACethyl 3-ethoxycarbonyloxy-2-propylheptanoate
SMILESCCCCC(OC(=O)OCC)C(CCC)C(=O)OCC
InChIInChI=1S/C15H28O5/c1-5-9-11-13(20-15(17)19-8-4)12(10-6-2)14(16)18-7-3/h12-13H,5-11H2,1-4H3
InChIKeyIDIHLUVGYXYHFL-UHFFFAOYSA-N
MW288.38 g/mol
LogP3.70
Rot. Bonds10

About ethyl 3-ethoxycarbonyloxy-2-propylheptanoate

ethyl 3-ethoxycarbonyloxy-2-propylheptanoate (PubChem CID 122517253) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is ethyl 3-ethoxycarbonyloxy-2-propylheptanoate.

Molecular Properties

Compound Nameethyl 3-ethoxycarbonyloxy-2-propylheptanoate
PubChem CID122517253
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Nameethyl 3-ethoxycarbonyloxy-2-propylheptanoate
SMILESCCCCC(OC(=O)OCC)C(CCC)C(=O)OCC
InChIInChI=1S/C15H28O5/c1-5-9-11-13(20-15(17)19-8-4)12(10-6-2)14(16)18-7-3/h12-13H,5-11H2,1-4H3
InChIKeyIDIHLUVGYXYHFL-UHFFFAOYSA-N
XLogP3.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxycarbonyloxy-2-propylheptanoate?
The IUPAC name of ethyl 3-ethoxycarbonyloxy-2-propylheptanoate (CID 122517253) is ethyl 3-ethoxycarbonyloxy-2-propylheptanoate.
What is the SMILES notation for ethyl 3-ethoxycarbonyloxy-2-propylheptanoate?
The canonical SMILES for ethyl 3-ethoxycarbonyloxy-2-propylheptanoate is CCCCC(OC(=O)OCC)C(CCC)C(=O)OCC.
What is the InChIKey of ethyl 3-ethoxycarbonyloxy-2-propylheptanoate?
The InChIKey is IDIHLUVGYXYHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5/c1-5-9-11-13(20-15(17)19-8-4)12(10-6-2)14(16)18-7-3/h12-13H,5-11H2,1-4H3.
What are the key properties of ethyl 3-ethoxycarbonyloxy-2-propylheptanoate?
ethyl 3-ethoxycarbonyloxy-2-propylheptanoate has a molecular weight of 288.38 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxycarbonyloxy-2-propylheptanoate is sourced from PubChem (CID 122517253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).