3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol

C14H30O5 — CID 86103535

IUPAC3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
SMILESCCCCCCCCOCC(CO)OCC(O)CO
InChIInChI=1S/C14H30O5/c1-2-3-4-5-6-7-8-18-12-14(10-16)19-11-13(17)9-15/h13-17H,2-12H2,1H3
InChIKeyOVDVNGFLZNDBPC-UHFFFAOYSA-N
MW278.39 g/mol
LogP1.09
Rot. Bonds14

About 3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol

3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol (PubChem CID 86103535) has the molecular formula C14H30O5 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol.

Molecular Properties

Compound Name3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
PubChem CID86103535
Molecular FormulaC14H30O5
Molecular Weight278.39 g/mol
Exact Mass278.21
IUPAC Name3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
SMILESCCCCCCCCOCC(CO)OCC(O)CO
InChIInChI=1S/C14H30O5/c1-2-3-4-5-6-7-8-18-12-14(10-16)19-11-13(17)9-15/h13-17H,2-12H2,1H3
InChIKeyOVDVNGFLZNDBPC-UHFFFAOYSA-N
XLogP1.09
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86111870
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol
CID 87374955
3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol
CID 11422688
3-(2-dodecoxy-3-hydroxypropoxy)propane-1,2-diol
CID 54180430
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol
CID 163881476
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol?
The IUPAC name of 3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol (CID 86103535) is 3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol.
What is the SMILES notation for 3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol?
The canonical SMILES for 3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol is CCCCCCCCOCC(CO)OCC(O)CO.
What is the InChIKey of 3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol?
The InChIKey is OVDVNGFLZNDBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O5/c1-2-3-4-5-6-7-8-18-12-14(10-16)19-11-13(17)9-15/h13-17H,2-12H2,1H3.
What are the key properties of 3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol?
3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol has a molecular weight of 278.39 g/mol, XLogP of 1.09, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol is sourced from PubChem (CID 86103535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).