1-O-ethyl 5-O-methyl 2-ethylpentanedioate

C10H18O4 — CID 14196800

IUPAC1-O-ethyl 5-O-methyl 2-ethylpentanedioate
SMILESCCOC(=O)C(CC)CCC(=O)OC
InChIInChI=1S/C10H18O4/c1-4-8(10(12)14-5-2)6-7-9(11)13-3/h8H,4-7H2,1-3H3
InChIKeyOZSHFFPMFJHUBX-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.53
Rot. Bonds6

About 1-O-ethyl 5-O-methyl 2-ethylpentanedioate

1-O-ethyl 5-O-methyl 2-ethylpentanedioate (PubChem CID 14196800) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-ethylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-ethylpentanedioate
PubChem CID14196800
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name1-O-ethyl 5-O-methyl 2-ethylpentanedioate
SMILESCCOC(=O)C(CC)CCC(=O)OC
InChIInChI=1S/C10H18O4/c1-4-8(10(12)14-5-2)6-7-9(11)13-3/h8H,4-7H2,1-3H3
InChIKeyOZSHFFPMFJHUBX-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-ethyl 5-O-methyl 2-ethylpentanedioate 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 1-O-ethyl 5-O-methyl 2-ethylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-ethylpentanedioate (CID 14196800) is 1-O-ethyl 5-O-methyl 2-ethylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-ethylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-ethylpentanedioate is CCOC(=O)C(CC)CCC(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-ethylpentanedioate?
The InChIKey is OZSHFFPMFJHUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-8(10(12)14-5-2)6-7-9(11)13-3/h8H,4-7H2,1-3H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2-ethylpentanedioate?
1-O-ethyl 5-O-methyl 2-ethylpentanedioate has a molecular weight of 202.25 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2-ethylpentanedioate is sourced from PubChem (CID 14196800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).