1-O-ethyl 4-O-octyl 2-hydroxybutanedioate

C14H26O5 — CID 87357660

IUPAC1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
SMILESCCCCCCCCOC(=O)CC(O)C(=O)OCC
InChIInChI=1S/C14H26O5/c1-3-5-6-7-8-9-10-19-13(16)11-12(15)14(17)18-4-2/h12,15H,3-11H2,1-2H3
InChIKeyFBHKCQWWRFNPDD-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.20
Rot. Bonds11

About 1-O-ethyl 4-O-octyl 2-hydroxybutanedioate

1-O-ethyl 4-O-octyl 2-hydroxybutanedioate (PubChem CID 87357660) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-O-ethyl 4-O-octyl 2-hydroxybutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
PubChem CID87357660
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
SMILESCCCCCCCCOC(=O)CC(O)C(=O)OCC
InChIInChI=1S/C14H26O5/c1-3-5-6-7-8-9-10-19-13(16)11-12(15)14(17)18-4-2/h12,15H,3-11H2,1-2H3
InChIKeyFBHKCQWWRFNPDD-UHFFFAOYSA-N
XLogP2.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-hydroxybutanoate
CID 18955122
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
nonyl 3-methylbutanoate
CID 5463914
bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate
CID 174957190
ethyl 2-hydroxyheptanoate
CID 12743783
octadecyl 3-hydroxydocosanoate
CID 139650749
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
pentyl 4,4-dihydroxy-3-methylbutanoate
CID 89428735

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-octyl 2-hydroxybutanedioate?
The IUPAC name of 1-O-ethyl 4-O-octyl 2-hydroxybutanedioate (CID 87357660) is 1-O-ethyl 4-O-octyl 2-hydroxybutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-octyl 2-hydroxybutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-octyl 2-hydroxybutanedioate is CCCCCCCCOC(=O)CC(O)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-octyl 2-hydroxybutanedioate?
The InChIKey is FBHKCQWWRFNPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-3-5-6-7-8-9-10-19-13(16)11-12(15)14(17)18-4-2/h12,15H,3-11H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-octyl 2-hydroxybutanedioate?
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate has a molecular weight of 274.36 g/mol, XLogP of 2.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-octyl 2-hydroxybutanedioate is sourced from PubChem (CID 87357660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).