ethyl 3-ethoxycarbonyloxy-2-ethylheptanoate

C14H26O5 — CID 122517404

IUPACethyl 3-ethoxycarbonyloxy-2-ethylheptanoate
SMILESCCCCC(OC(=O)OCC)C(CC)C(=O)OCC
InChIInChI=1S/C14H26O5/c1-5-9-10-12(19-14(16)18-8-4)11(6-2)13(15)17-7-3/h11-12H,5-10H2,1-4H3
InChIKeyGHOOPWMJSHQQJS-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.31
Rot. Bonds9

About ethyl 3-ethoxycarbonyloxy-2-ethylheptanoate

ethyl 3-ethoxycarbonyloxy-2-ethylheptanoate (PubChem CID 122517404) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 3-ethoxycarbonyloxy-2-ethylheptanoate.

Molecular Properties

Compound Nameethyl 3-ethoxycarbonyloxy-2-ethylheptanoate
PubChem CID122517404
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Nameethyl 3-ethoxycarbonyloxy-2-ethylheptanoate
SMILESCCCCC(OC(=O)OCC)C(CC)C(=O)OCC
InChIInChI=1S/C14H26O5/c1-5-9-10-12(19-14(16)18-8-4)11(6-2)13(15)17-7-3/h11-12H,5-10H2,1-4H3
InChIKeyGHOOPWMJSHQQJS-UHFFFAOYSA-N
XLogP3.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-ethoxycarbonyloxy-2-ethylheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxycarbonyloxy-2-ethylheptanoate?
The IUPAC name of ethyl 3-ethoxycarbonyloxy-2-ethylheptanoate (CID 122517404) is ethyl 3-ethoxycarbonyloxy-2-ethylheptanoate.
What is the SMILES notation for ethyl 3-ethoxycarbonyloxy-2-ethylheptanoate?
The canonical SMILES for ethyl 3-ethoxycarbonyloxy-2-ethylheptanoate is CCCCC(OC(=O)OCC)C(CC)C(=O)OCC.
What is the InChIKey of ethyl 3-ethoxycarbonyloxy-2-ethylheptanoate?
The InChIKey is GHOOPWMJSHQQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-5-9-10-12(19-14(16)18-8-4)11(6-2)13(15)17-7-3/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 3-ethoxycarbonyloxy-2-ethylheptanoate?
ethyl 3-ethoxycarbonyloxy-2-ethylheptanoate has a molecular weight of 274.36 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxycarbonyloxy-2-ethylheptanoate is sourced from PubChem (CID 122517404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).