3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol

C18H38O6 — CID 23193769

IUPAC3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol
SMILESCCCCCCCCCCCC(OCC(O)CO)OCC(O)CO
InChIInChI=1S/C18H38O6/c1-2-3-4-5-6-7-8-9-10-11-18(23-14-16(21)12-19)24-15-17(22)13-20/h16-22H,2-15H2,1H3
InChIKeyGLOHRFKSCVUZCR-UHFFFAOYSA-N
MW350.50 g/mol
LogP1.97
Rot. Bonds18

About 3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol

3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol (PubChem CID 23193769) has the molecular formula C18H38O6 and a molecular weight of 350.50 g/mol. Its IUPAC name is 3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol
PubChem CID23193769
Molecular FormulaC18H38O6
Molecular Weight350.50 g/mol
Exact Mass350.27
IUPAC Name3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol
SMILESCCCCCCCCCCCC(OCC(O)CO)OCC(O)CO
InChIInChI=1S/C18H38O6/c1-2-3-4-5-6-7-8-9-10-11-18(23-14-16(21)12-19)24-15-17(22)13-20/h16-22H,2-15H2,1H3
InChIKeyGLOHRFKSCVUZCR-UHFFFAOYSA-N
XLogP1.97
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

3-hexadecan-6-yloxypropane-1,2-diol
CID 89303586
3-icosan-7-yloxypropane-1,2-diol
CID 22013131
3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol
CID 174724990
(2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol
CID 137323866
(2S)-3-[(2R)-2-hydroxytetradecoxy]propane-1,2-diol
CID 137323862
2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol
CID 10415697
2-[2-hydroxy-3-(1-hydroxydodecan-2-yloxy)propoxy]dodecan-1-ol
CID 10411951
(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
octane-1,2-diol
CID 159791136
triacontane-1,2-diol
CID 19770548

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol?
The IUPAC name of 3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol (CID 23193769) is 3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol.
What is the SMILES notation for 3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol?
The canonical SMILES for 3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol is CCCCCCCCCCCC(OCC(O)CO)OCC(O)CO.
What is the InChIKey of 3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol?
The InChIKey is GLOHRFKSCVUZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O6/c1-2-3-4-5-6-7-8-9-10-11-18(23-14-16(21)12-19)24-15-17(22)13-20/h16-22H,2-15H2,1H3.
What are the key properties of 3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol?
3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol has a molecular weight of 350.50 g/mol, XLogP of 1.97, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol is sourced from PubChem (CID 23193769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).