3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol

C42H86O8 — CID 11422688

IUPAC3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol
SMILESCCCCCCCCCCCCCCCCOCC(OCC(O)CO)C(COCCCCCCCCCCCCCCCC)OCC(O)CO
InChIInChI=1S/C42H86O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47-37-41(49-35-39(45)33-43)42(50-36-40(46)34-44)38-48-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-46H,3-38H2,1-2H3
InChIKeyRBTNYXLTFVSGPQ-UHFFFAOYSA-N
MW719.14 g/mol
LogP9.46
Rot. Bonds43

About 3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol

3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol (PubChem CID 11422688) has the molecular formula C42H86O8 and a molecular weight of 719.14 g/mol. Its IUPAC name is 3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol
PubChem CID11422688
Molecular FormulaC42H86O8
Molecular Weight719.14 g/mol
Exact Mass718.63
IUPAC Name3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol
SMILESCCCCCCCCCCCCCCCCOCC(OCC(O)CO)C(COCCCCCCCCCCCCCCCC)OCC(O)CO
InChIInChI=1S/C42H86O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47-37-41(49-35-39(45)33-43)42(50-36-40(46)34-44)38-48-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-46H,3-38H2,1-2H3
InChIKeyRBTNYXLTFVSGPQ-UHFFFAOYSA-N
XLogP9.46
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.14
LogP ≤ 59.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86103535
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
3-decoxypropane-1,2-diol;ethoxyethane
CID 86708450
3-(1-chloro-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86111870
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
3-hexoxypropane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 174323318
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944
1-nonoxynonane;propane-1,2,3-triol
CID 87147936
1-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol?
The IUPAC name of 3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol (CID 11422688) is 3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol.
What is the SMILES notation for 3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol?
The canonical SMILES for 3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol is CCCCCCCCCCCCCCCCOCC(OCC(O)CO)C(COCCCCCCCCCCCCCCCC)OCC(O)CO.
What is the InChIKey of 3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol?
The InChIKey is RBTNYXLTFVSGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47-37-41(49-35-39(45)33-43)42(50-36-40(46)34-44)38-48-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-46H,3-38H2,1-2H3.
What are the key properties of 3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol?
3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol has a molecular weight of 719.14 g/mol, XLogP of 9.46, 43 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydroxypropoxy)-1,4-dihexadecoxybutan-2-yl]oxypropane-1,2-diol is sourced from PubChem (CID 11422688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).