4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid

C16H26O12 — CID 91206779

IUPAC4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCCCC(CCCCOC(=O)C(O)C(O)C(=O)O)OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H26O12/c1-2-5-8(28-16(26)12(20)10(18)14(23)24)6-3-4-7-27-15(25)11(19)9(17)13(21)22/h8-12,17-20H,2-7H2,1H3,(H,21,22)(H,23,24)
InChIKeyOLAVGVIBSXQMRL-UHFFFAOYSA-N
MW410.37 g/mol
LogP-1.98
Rot. Bonds14

About 4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid

4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 91206779) has the molecular formula C16H26O12 and a molecular weight of 410.37 g/mol. Its IUPAC name is 4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID91206779
Molecular FormulaC16H26O12
Molecular Weight410.37 g/mol
Exact Mass410.14
IUPAC Name4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCCCC(CCCCOC(=O)C(O)C(O)C(=O)O)OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H26O12/c1-2-5-8(28-16(26)12(20)10(18)14(23)24)6-3-4-7-27-15(25)11(19)9(17)13(21)22/h8-12,17-20H,2-7H2,1H3,(H,21,22)(H,23,24)
InChIKeyOLAVGVIBSXQMRL-UHFFFAOYSA-N
XLogP-1.98
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 91402691
2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid
CID 86107122
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
4-[2-(3-carboxy-2,3-dihydroxypropanoyl)oxybutoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 91296645
(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 57311987
2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid
CID 91384466
3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid
CID 87216628
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
nonadecan-4-yl hydrogen carbonate
CID 87300318
sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
CID 23679091

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid (CID 91206779) is 4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid is CCCC(CCCCOC(=O)C(O)C(O)C(=O)O)OC(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is OLAVGVIBSXQMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O12/c1-2-5-8(28-16(26)12(20)10(18)14(23)24)6-3-4-7-27-15(25)11(19)9(17)13(21)22/h8-12,17-20H,2-7H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid?
4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 410.37 g/mol, XLogP of -1.98, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 91206779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).