6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid

C15H24O9 — CID 91057967

IUPAC6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OCC(CO)OC(=O)CCCCC(=O)O
InChIInChI=1S/C15H24O9/c16-9-11(24-15(22)8-4-2-6-13(19)20)10-23-14(21)7-3-1-5-12(17)18/h11,16H,1-10H2,(H,17,18)(H,19,20)
InChIKeyPQWOOLKFYCSYML-UHFFFAOYSA-N
MW348.35 g/mol
LogP0.72
Rot. Bonds14

About 6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid

6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid (PubChem CID 91057967) has the molecular formula C15H24O9 and a molecular weight of 348.35 g/mol. Its IUPAC name is 6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid
PubChem CID91057967
Molecular FormulaC15H24O9
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OCC(CO)OC(=O)CCCCC(=O)O
InChIInChI=1S/C15H24O9/c16-9-11(24-15(22)8-4-2-6-13(19)20)10-23-14(21)7-3-1-5-12(17)18/h11,16H,1-10H2,(H,17,18)(H,19,20)
InChIKeyPQWOOLKFYCSYML-UHFFFAOYSA-N
XLogP0.72
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid
CID 91345514
10-(3-hydroxy-2-prop-2-enoyloxypropoxy)-10-oxodecanoic acid
CID 87074642
(1-decanoyloxy-3-hydroxypropan-2-yl) tetracosanoate
CID 132994971
[(2S)-3-hydroxy-2-octanoyloxypropyl] docosanoate
CID 131802783
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid (CID 91057967) is 6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid is O=C(O)CCCCC(=O)OCC(CO)OC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid?
The InChIKey is PQWOOLKFYCSYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O9/c16-9-11(24-15(22)8-4-2-6-13(19)20)10-23-14(21)7-3-1-5-12(17)18/h11,16H,1-10H2,(H,17,18)(H,19,20).
What are the key properties of 6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid?
6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid has a molecular weight of 348.35 g/mol, XLogP of 0.72, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid is sourced from PubChem (CID 91057967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).