1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol

C21H44O5 — CID 87802655

IUPAC1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
SMILESCCCCCCCCCCCCOCC(O)COC(C)COC(C)CO
InChIInChI=1S/C21H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-24-17-21(23)18-26-20(3)16-25-19(2)15-22/h19-23H,4-18H2,1-3H3
InChIKeyKHWYBTQKFXTGSU-UHFFFAOYSA-N
MW376.58 g/mol
LogP4.09
Rot. Bonds20

About 1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol

1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol (PubChem CID 87802655) has the molecular formula C21H44O5 and a molecular weight of 376.58 g/mol. Its IUPAC name is 1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol.

Molecular Properties

Compound Name1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
PubChem CID87802655
Molecular FormulaC21H44O5
Molecular Weight376.58 g/mol
Exact Mass376.32
IUPAC Name1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
SMILESCCCCCCCCCCCCOCC(O)COC(C)COC(C)CO
InChIInChI=1S/C21H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-24-17-21(23)18-26-20(3)16-25-19(2)15-22/h19-23H,4-18H2,1-3H3
InChIKeyKHWYBTQKFXTGSU-UHFFFAOYSA-N
XLogP4.09
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 101170306
2-[2-[2-[2-(2-decoxypropoxy)propoxy]propoxy]propoxy]propan-1-ol
CID 139973297
2-[2-[2-[2-(2-octadecoxypropoxy)propoxy]propoxy]propoxy]propan-1-ol
CID 11478535
2-(2-heptoxypropoxy)propan-1-ol
CID 90302123
2-[2-(2-tetradecoxypropoxy)propoxy]propan-1-ol
CID 11234638
2-[2-(2-hexoxypropoxy)propoxy]propan-1-ol
CID 87247027
1-[1-(1-heptoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
CID 90302179
1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol
CID 87462950
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-propoxybutane
CID 87650391
1-(1-hydroxypropan-2-yloxy)decan-2-ol
CID 160879010

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol?
The IUPAC name of 1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol (CID 87802655) is 1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol.
What is the SMILES notation for 1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol?
The canonical SMILES for 1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol is CCCCCCCCCCCCOCC(O)COC(C)COC(C)CO.
What is the InChIKey of 1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol?
The InChIKey is KHWYBTQKFXTGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-24-17-21(23)18-26-20(3)16-25-19(2)15-22/h19-23H,4-18H2,1-3H3.
What are the key properties of 1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol?
1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol has a molecular weight of 376.58 g/mol, XLogP of 4.09, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-3-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-ol is sourced from PubChem (CID 87802655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).