6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid

C10H18O6 — CID 90733194

IUPAC6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid
SMILESCC(=O)OCC(CO)CCC(O)CC(=O)O
InChIInChI=1S/C10H18O6/c1-7(12)16-6-8(5-11)2-3-9(13)4-10(14)15/h8-9,11,13H,2-6H2,1H3,(H,14,15)
InChIKeyIJLCBFMRWZBERE-UHFFFAOYSA-N
MW234.25 g/mol
LogP-0.23
Rot. Bonds8

About 6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid

6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid (PubChem CID 90733194) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid.

Molecular Properties

Compound Name6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid
PubChem CID90733194
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid
SMILESCC(=O)OCC(CO)CCC(O)CC(=O)O
InChIInChI=1S/C10H18O6/c1-7(12)16-6-8(5-11)2-3-9(13)4-10(14)15/h8-9,11,13H,2-6H2,1H3,(H,14,15)
InChIKeyIJLCBFMRWZBERE-UHFFFAOYSA-N
XLogP-0.23
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid?
The IUPAC name of 6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid (CID 90733194) is 6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid.
What is the SMILES notation for 6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid?
The canonical SMILES for 6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid is CC(=O)OCC(CO)CCC(O)CC(=O)O.
What is the InChIKey of 6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid?
The InChIKey is IJLCBFMRWZBERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6/c1-7(12)16-6-8(5-11)2-3-9(13)4-10(14)15/h8-9,11,13H,2-6H2,1H3,(H,14,15).
What are the key properties of 6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid?
6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid has a molecular weight of 234.25 g/mol, XLogP of -0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(acetyloxymethyl)-3,7-dihydroxyheptanoic acid is sourced from PubChem (CID 90733194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).