5-O-butyl 1-O-ethyl pentanedioate

C11H20O4 — CID 22057014

IUPAC5-O-butyl 1-O-ethyl pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCC
InChIInChI=1S/C11H20O4/c1-3-5-9-15-11(13)8-6-7-10(12)14-4-2/h3-9H2,1-2H3
InChIKeyMGZXJNSGUWHUNS-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.06
Rot. Bonds8

About 5-O-butyl 1-O-ethyl pentanedioate

5-O-butyl 1-O-ethyl pentanedioate (PubChem CID 22057014) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 5-O-butyl 1-O-ethyl pentanedioate.

Molecular Properties

Compound Name5-O-butyl 1-O-ethyl pentanedioate
PubChem CID22057014
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name5-O-butyl 1-O-ethyl pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCC
InChIInChI=1S/C11H20O4/c1-3-5-9-15-11(13)8-6-7-10(12)14-4-2/h3-9H2,1-2H3
InChIKeyMGZXJNSGUWHUNS-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.06
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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Related Compounds

Dimethyl Glutarate
CID 14242
Butyl valerate
CID 61137
Diethyl glutarate
CID 13163
Pentyl valerate
CID 62433
Dipropyl Acetate
CID 67328
Diethyl hexafluoroglutarate
CID 9874
Diethyl acetonedicarboxylate
CID 66045
Diisobutyl Glutarate
CID 117054
Dibutyl glutarate
CID 81101
Bis(2-(2-(2-butoxyethoxy)ethoxy)ethyl) hydrogen glutarate
CID 103407
1,5-Diacetoxypentane
CID 81414
Pentanedioic acid, 3,3-dimethyl-, 1,5-diethyl ester
CID 87314

Frequently Asked Questions

What is the IUPAC name of 5-O-butyl 1-O-ethyl pentanedioate?
The IUPAC name of 5-O-butyl 1-O-ethyl pentanedioate (CID 22057014) is 5-O-butyl 1-O-ethyl pentanedioate.
What is the SMILES notation for 5-O-butyl 1-O-ethyl pentanedioate?
The canonical SMILES for 5-O-butyl 1-O-ethyl pentanedioate is CCCCOC(=O)CCCC(=O)OCC.
What is the InChIKey of 5-O-butyl 1-O-ethyl pentanedioate?
The InChIKey is MGZXJNSGUWHUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-5-9-15-11(13)8-6-7-10(12)14-4-2/h3-9H2,1-2H3.
What are the key properties of 5-O-butyl 1-O-ethyl pentanedioate?
5-O-butyl 1-O-ethyl pentanedioate has a molecular weight of 216.28 g/mol, XLogP of 2.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-butyl 1-O-ethyl pentanedioate is sourced from PubChem (CID 22057014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).