dibutyl oxalate

C10H18O4 — CID 16306

IUPACdibutyl oxalate
SMILESCCCCOC(=O)C(=O)OCCCC
InChIInChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3
InChIKeyJKRZOJADNVOXPM-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.67
Rot. Bonds6

About dibutyl oxalate

dibutyl oxalate (PubChem CID 16306) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is dibutyl oxalate.

Molecular Properties

Compound Namedibutyl oxalate
PubChem CID16306
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namedibutyl oxalate
SMILESCCCCOC(=O)C(=O)OCCCC
InChIInChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3
InChIKeyJKRZOJADNVOXPM-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Glycol monobutyl ether acetate
CID 8160
Diethylene glycol monobutyl ether acetate
CID 31288
Diethyl Oxalate
CID 7268
Butyl Butyryllactate
CID 24114
2-Ethoxy-1-methyl-2-oxoethyl butyrate
CID 9815474
Diisopropyl oxalate
CID 69209
Dipropyl oxalate
CID 69214
Butyl butoxyacetate
CID 292514
Diisobutyl oxalate
CID 249287
Dibutyl 2,2'-oxybisacetate
CID 23120
acetic acid, (2-butoxyethoxy)-, sodium salt
CID 23675884
2-(2-Butoxyethoxy)acetic acid
CID 106312

Frequently Asked Questions

What is the IUPAC name of dibutyl oxalate?
The IUPAC name of dibutyl oxalate (CID 16306) is dibutyl oxalate.
What is the SMILES notation for dibutyl oxalate?
The canonical SMILES for dibutyl oxalate is CCCCOC(=O)C(=O)OCCCC.
What is the InChIKey of dibutyl oxalate?
The InChIKey is JKRZOJADNVOXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3.
What are the key properties of dibutyl oxalate?
dibutyl oxalate has a molecular weight of 202.25 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl oxalate is sourced from PubChem (CID 16306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).