6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid

C14H26O8 — CID 87104958

IUPAC6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid
SMILESCC(O)COC(CCC(O)O)COC(=O)CCCCC(=O)O
InChIInChI=1S/C14H26O8/c1-10(15)8-21-11(6-7-13(18)19)9-22-14(20)5-3-2-4-12(16)17/h10-11,13,15,18-19H,2-9H2,1H3,(H,16,17)
InChIKeySRIUBUYDDJZHFA-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.03
Rot. Bonds13

About 6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid

6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid (PubChem CID 87104958) has the molecular formula C14H26O8 and a molecular weight of 322.35 g/mol. Its IUPAC name is 6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid
PubChem CID87104958
Molecular FormulaC14H26O8
Molecular Weight322.35 g/mol
Exact Mass322.16
IUPAC Name6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid
SMILESCC(O)COC(CCC(O)O)COC(=O)CCCCC(=O)O
InChIInChI=1S/C14H26O8/c1-10(15)8-21-11(6-7-13(18)19)9-22-14(20)5-3-2-4-12(16)17/h10-11,13,15,18-19H,2-9H2,1H3,(H,16,17)
InChIKeySRIUBUYDDJZHFA-UHFFFAOYSA-N
XLogP0.03
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(2-hydroxypropoxy)-5-oxopentanoic acid
CID 88687077
6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol
CID 87972494
2,3-bis(6-hydroxyheptanoyloxy)propyl 6-hydroxyheptanoate
CID 90367811
17-(2,3-dihydroxypropoxy)-11-methyl-17-oxoheptadecanoic acid
CID 88538294
6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid
CID 91057967
hexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid
CID 159387436
2-(2-hydroxypropoxy)propyl octanoate
CID 22496683
2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
CID 161443487
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
2-hydroxypropyl tricosanoate
CID 102118698
hexanedioic acid;hexane-2,5-diol
CID 160536258
5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid
CID 23322903

Frequently Asked Questions

What is the IUPAC name of 6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid (CID 87104958) is 6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid is CC(O)COC(CCC(O)O)COC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid?
The InChIKey is SRIUBUYDDJZHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O8/c1-10(15)8-21-11(6-7-13(18)19)9-22-14(20)5-3-2-4-12(16)17/h10-11,13,15,18-19H,2-9H2,1H3,(H,16,17).
What are the key properties of 6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid?
6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid has a molecular weight of 322.35 g/mol, XLogP of 0.03, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid is sourced from PubChem (CID 87104958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).