2-ethoxy-3-ethyl-2-hexylbutanedioic acid

C14H26O5 — CID 87447391

IUPAC2-ethoxy-3-ethyl-2-hexylbutanedioic acid
SMILESCCCCCCC(OCC)(C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C14H26O5/c1-4-7-8-9-10-14(13(17)18,19-6-3)11(5-2)12(15)16/h11H,4-10H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVFQODRFFSYNZOD-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.93
Rot. Bonds11

About 2-ethoxy-3-ethyl-2-hexylbutanedioic acid

2-ethoxy-3-ethyl-2-hexylbutanedioic acid (PubChem CID 87447391) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-ethoxy-3-ethyl-2-hexylbutanedioic acid.

Molecular Properties

Compound Name2-ethoxy-3-ethyl-2-hexylbutanedioic acid
PubChem CID87447391
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name2-ethoxy-3-ethyl-2-hexylbutanedioic acid
SMILESCCCCCCC(OCC)(C(=O)O)C(CC)C(=O)O
InChIInChI=1S/C14H26O5/c1-4-7-8-9-10-14(13(17)18,19-6-3)11(5-2)12(15)16/h11H,4-10H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVFQODRFFSYNZOD-UHFFFAOYSA-N
XLogP2.93
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3,3-dimethyltetradecanoic acid
CID 175257487
2-ethoxy-2-(1-phenoxyethyl)octadecanoic acid
CID 174802607
2-ethoxy-2-methylnonanoic acid
CID 78969453
azane;3-ethyl-2-hexyl-2-sulfobutanedioic acid
CID 174630918
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
2,2-dihydroxyoctadecanoic acid;zinc
CID 159899986
2,3-diethyl-3-hydroxyheptanoic acid
CID 57207381
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-ethyl-2-hexylbutanedioic acid?
The IUPAC name of 2-ethoxy-3-ethyl-2-hexylbutanedioic acid (CID 87447391) is 2-ethoxy-3-ethyl-2-hexylbutanedioic acid.
What is the SMILES notation for 2-ethoxy-3-ethyl-2-hexylbutanedioic acid?
The canonical SMILES for 2-ethoxy-3-ethyl-2-hexylbutanedioic acid is CCCCCCC(OCC)(C(=O)O)C(CC)C(=O)O.
What is the InChIKey of 2-ethoxy-3-ethyl-2-hexylbutanedioic acid?
The InChIKey is VFQODRFFSYNZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-4-7-8-9-10-14(13(17)18,19-6-3)11(5-2)12(15)16/h11H,4-10H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-ethoxy-3-ethyl-2-hexylbutanedioic acid?
2-ethoxy-3-ethyl-2-hexylbutanedioic acid has a molecular weight of 274.36 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-ethyl-2-hexylbutanedioic acid is sourced from PubChem (CID 87447391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).