4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid

C10H18O7 — CID 118572704

IUPAC4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid
SMILESO=C(O)CCC(=O)OC(CO)C(O)CCCO
InChIInChI=1S/C10H18O7/c11-5-1-2-7(13)8(6-12)17-10(16)4-3-9(14)15/h7-8,11-13H,1-6H2,(H,14,15)
InChIKeyLLBOSVMIVIXYNF-UHFFFAOYSA-N
MW250.25 g/mol
LogP-1.11
Rot. Bonds9

About 4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid

4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid (PubChem CID 118572704) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid
PubChem CID118572704
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Name4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid
SMILESO=C(O)CCC(=O)OC(CO)C(O)CCCO
InChIInChI=1S/C10H18O7/c11-5-1-2-7(13)8(6-12)17-10(16)4-3-9(14)15/h7-8,11-13H,1-6H2,(H,14,15)
InChIKeyLLBOSVMIVIXYNF-UHFFFAOYSA-N
XLogP-1.11
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

bis(bis(1,4-dihydroxybutyl) butanedioate);decanedioic acid
CID 175347428
(9R,10R)-9,18-dihydroxy-10-methoxyoctadecanoic acid
CID 162911871
4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid
CID 87640198
(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
1,3,4-trihydroxybutan-2-yl 5,9,13,17-tetramethyloctadecanoate
CID 175351730
[(2S,3R)-1,3,4-trihydroxybutan-2-yl] 5,9,13,17-tetramethyloctadecanoate
CID 87542609
4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid
CID 57220607
5-(1,4-dihydroxybutyl)-4,7-dioxodecanedioic acid
CID 87560660
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid
CID 166582249
9-[amino(hydroxy)phosphanyl]oxy-10,16-dihydroxyhexadecanoic acid
CID 91398999

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid?
The IUPAC name of 4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid (CID 118572704) is 4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid.
What is the SMILES notation for 4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid?
The canonical SMILES for 4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid is O=C(O)CCC(=O)OC(CO)C(O)CCCO.
What is the InChIKey of 4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid?
The InChIKey is LLBOSVMIVIXYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O7/c11-5-1-2-7(13)8(6-12)17-10(16)4-3-9(14)15/h7-8,11-13H,1-6H2,(H,14,15).
What are the key properties of 4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid?
4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid has a molecular weight of 250.25 g/mol, XLogP of -1.11, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid is sourced from PubChem (CID 118572704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).