6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid

C15H28O6 — CID 21297023

IUPAC6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid
SMILESCCCOC(CC)(OCCC)OC(=O)CCCCC(=O)O
InChIInChI=1S/C15H28O6/c1-4-11-19-15(6-3,20-12-5-2)21-14(18)10-8-7-9-13(16)17/h4-12H2,1-3H3,(H,16,17)
InChIKeyJRGHOJLRNGRSPH-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.09
Rot. Bonds13

About 6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid

6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid (PubChem CID 21297023) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is 6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid
PubChem CID21297023
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid
SMILESCCCOC(CC)(OCCC)OC(=O)CCCCC(=O)O
InChIInChI=1S/C15H28O6/c1-4-11-19-15(6-3,20-12-5-2)21-14(18)10-8-7-9-13(16)17/h4-12H2,1-3H3,(H,16,17)
InChIKeyJRGHOJLRNGRSPH-UHFFFAOYSA-N
XLogP3.09
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-(1,1-dibutoxybutoxy)-6-oxohexanoic acid
CID 175168509
1,1-di(docosanoyloxy)propyl docosanoate
CID 140737252
1,1-dipropoxypropyl acetate
CID 141080960
propyl decanoate;undecanoic acid
CID 174913936
10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid
CID 174782007
10,10-di(hexanoyloxy)octadecanoic acid
CID 167505982
6-(8-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 150932569
dihydroxyphosphanyl dihydrogen phosphite;octadecanoic acid
CID 159291449
10-(5-butyldodecan-5-yloxy)-10-oxodecanoic acid
CID 53447036
bis(1-methoxy-1-propoxypropyl) carbonate
CID 88525721
bis(dibutyl pentanedioate);hexanedioic acid
CID 174889262
decanedioic acid;dibutyl hexanedioate
CID 126582409

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid?
The IUPAC name of 6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid (CID 21297023) is 6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid is CCCOC(CC)(OCCC)OC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid?
The InChIKey is JRGHOJLRNGRSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-4-11-19-15(6-3,20-12-5-2)21-14(18)10-8-7-9-13(16)17/h4-12H2,1-3H3,(H,16,17).
What are the key properties of 6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid?
6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid has a molecular weight of 304.38 g/mol, XLogP of 3.09, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dipropoxypropoxy)-6-oxohexanoic acid is sourced from PubChem (CID 21297023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).