6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol

C12H24O7 — CID 87972494

IUPAC6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol
SMILESCC(O)CO.CC(O)COC(=O)CCCCC(=O)O
InChIInChI=1S/C9H16O5.C3H8O2/c1-7(10)6-14-9(13)5-3-2-4-8(11)12;1-3(5)2-4/h7,10H,2-6H2,1H3,(H,11,12);3-5H,2H2,1H3
InChIKeyNIEUVYYMPXJNBY-UHFFFAOYSA-N
MW280.32 g/mol
LogP-0.09
Rot. Bonds8

About 6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol

6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol (PubChem CID 87972494) has the molecular formula C12H24O7 and a molecular weight of 280.32 g/mol. Its IUPAC name is 6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol.

Molecular Properties

Compound Name6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol
PubChem CID87972494
Molecular FormulaC12H24O7
Molecular Weight280.32 g/mol
Exact Mass280.15
IUPAC Name6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol
SMILESCC(O)CO.CC(O)COC(=O)CCCCC(=O)O
InChIInChI=1S/C9H16O5.C3H8O2/c1-7(10)6-14-9(13)5-3-2-4-8(11)12;1-3(5)2-4/h7,10H,2-6H2,1H3,(H,11,12);3-5H,2H2,1H3
InChIKeyNIEUVYYMPXJNBY-UHFFFAOYSA-N
XLogP-0.09
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-hydroxypropoxy)-5-oxopentanoic acid
CID 88687077
8-(2,3-dihydroxypropoxy)-8-oxooctanoic acid
CID 51136413
17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid
CID 88538294
butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol
CID 173437255
2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
CID 159840935
2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
CID 87090647
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl hexanoate;octanoic acid
CID 174860954
6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid
CID 87104958

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol?
The IUPAC name of 6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol (CID 87972494) is 6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol.
What is the SMILES notation for 6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol?
The canonical SMILES for 6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol is CC(O)CO.CC(O)COC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol?
The InChIKey is NIEUVYYMPXJNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5.C3H8O2/c1-7(10)6-14-9(13)5-3-2-4-8(11)12;1-3(5)2-4/h7,10H,2-6H2,1H3,(H,11,12);3-5H,2H2,1H3.
What are the key properties of 6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol?
6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol has a molecular weight of 280.32 g/mol, XLogP of -0.09, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol is sourced from PubChem (CID 87972494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).