6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid

C21H38O6 — CID 53316391

IUPAC6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCC(=O)O
InChIInChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-15-20(24)26-17-18(2)27-21(25)16-13-12-14-19(22)23/h18H,3-17H2,1-2H3,(H,22,23)
InChIKeyRLXONRYGFSAXHK-UHFFFAOYSA-N
MW386.53 g/mol
LogP5.03
Rot. Bonds18

About 6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid

6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid (PubChem CID 53316391) has the molecular formula C21H38O6 and a molecular weight of 386.53 g/mol. Its IUPAC name is 6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
PubChem CID53316391
Molecular FormulaC21H38O6
Molecular Weight386.53 g/mol
Exact Mass386.27
IUPAC Name6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCC(=O)O
InChIInChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-15-20(24)26-17-18(2)27-21(25)16-13-12-14-19(22)23/h18H,3-17H2,1-2H3,(H,22,23)
InChIKeyRLXONRYGFSAXHK-UHFFFAOYSA-N
XLogP5.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
CID 87063295
butane-1,4-diol;2-octanoyloxypropyl octanoate
CID 160752917
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate
CID 87586362
2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
CID 161443487
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362

Frequently Asked Questions

What is the IUPAC name of 6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid?
The IUPAC name of 6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid (CID 53316391) is 6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid is CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCC(=O)O.
What is the InChIKey of 6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid?
The InChIKey is RLXONRYGFSAXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-15-20(24)26-17-18(2)27-21(25)16-13-12-14-19(22)23/h18H,3-17H2,1-2H3,(H,22,23).
What are the key properties of 6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid?
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid has a molecular weight of 386.53 g/mol, XLogP of 5.03, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid is sourced from PubChem (CID 53316391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).