1-O-ethyl 5-O-(4-methylpentyl) pentanedioate

C13H24O4 — CID 91718019

IUPAC1-O-ethyl 5-O-(4-methylpentyl) pentanedioate
SMILESCCOC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C13H24O4/c1-4-16-12(14)8-5-9-13(15)17-10-6-7-11(2)3/h11H,4-10H2,1-3H3
InChIKeyZMZOQNYEFASINJ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds9

About 1-O-ethyl 5-O-(4-methylpentyl) pentanedioate

1-O-ethyl 5-O-(4-methylpentyl) pentanedioate (PubChem CID 91718019) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-O-ethyl 5-O-(4-methylpentyl) pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-(4-methylpentyl) pentanedioate
PubChem CID91718019
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name1-O-ethyl 5-O-(4-methylpentyl) pentanedioate
SMILESCCOC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C13H24O4/c1-4-16-12(14)8-5-9-13(15)17-10-6-7-11(2)3/h11H,4-10H2,1-3H3
InChIKeyZMZOQNYEFASINJ-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.70
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 1-O-ethyl 5-O-(4-methylpentyl) pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-(4-methylpentyl) pentanedioate (CID 91718019) is 1-O-ethyl 5-O-(4-methylpentyl) pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-(4-methylpentyl) pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-(4-methylpentyl) pentanedioate is CCOC(=O)CCCC(=O)OCCCC(C)C.
What is the InChIKey of 1-O-ethyl 5-O-(4-methylpentyl) pentanedioate?
The InChIKey is ZMZOQNYEFASINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-16-12(14)8-5-9-13(15)17-10-6-7-11(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 1-O-ethyl 5-O-(4-methylpentyl) pentanedioate?
1-O-ethyl 5-O-(4-methylpentyl) pentanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.70, 9 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-(4-methylpentyl) pentanedioate is sourced from PubChem (CID 91718019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).