diethyl 2-butoxyhexanedioate

C14H26O5 — CID 141161524

IUPACdiethyl 2-butoxyhexanedioate
SMILESCCCCOC(CCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H26O5/c1-4-7-11-19-12(14(16)18-6-3)9-8-10-13(15)17-5-2/h12H,4-11H2,1-3H3
InChIKeyUMZUOMDQIFVABL-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.47
Rot. Bonds11

About diethyl 2-butoxyhexanedioate

diethyl 2-butoxyhexanedioate (PubChem CID 141161524) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is diethyl 2-butoxyhexanedioate.

Molecular Properties

Compound Namediethyl 2-butoxyhexanedioate
PubChem CID141161524
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Namediethyl 2-butoxyhexanedioate
SMILESCCCCOC(CCCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H26O5/c1-4-7-11-19-12(14(16)18-6-3)9-8-10-13(15)17-5-2/h12H,4-11H2,1-3H3
InChIKeyUMZUOMDQIFVABL-UHFFFAOYSA-N
XLogP2.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dipropyl 2-butoxyhexanedioate
CID 141161507
6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
ethyl (5R)-5-hydroxynonanoate
CID 118890324
ethyl 3,3-dibutoxypropanoate
CID 14297450
ethyl 4-propan-2-yloxybutanoate
CID 59323565
diethyl 2-methylhexanedioate
CID 568427
ethyl 2-(4-methylpentoxy)pentanoate
CID 83037799
ethyl 5-hydroxyhexadecanoate
CID 171612820
CID 87572227
CID 87572227
ethyl hexanoate;titanium
CID 87406037
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;tungsten
CID 175314088

Frequently Asked Questions

What is the IUPAC name of diethyl 2-butoxyhexanedioate?
The IUPAC name of diethyl 2-butoxyhexanedioate (CID 141161524) is diethyl 2-butoxyhexanedioate.
What is the SMILES notation for diethyl 2-butoxyhexanedioate?
The canonical SMILES for diethyl 2-butoxyhexanedioate is CCCCOC(CCCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-butoxyhexanedioate?
The InChIKey is UMZUOMDQIFVABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-4-7-11-19-12(14(16)18-6-3)9-8-10-13(15)17-5-2/h12H,4-11H2,1-3H3.
What are the key properties of diethyl 2-butoxyhexanedioate?
diethyl 2-butoxyhexanedioate has a molecular weight of 274.36 g/mol, XLogP of 2.47, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-butoxyhexanedioate is sourced from PubChem (CID 141161524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).