3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol

C42H86O5 — CID 25022460

IUPAC3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC(CO)COCC(CO)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-41(37-43)39-45-40-42(38-44)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-44H,3-40H2,1-2H3
InChIKeyGWGFDHZIPOUNAB-UHFFFAOYSA-N
MW671.15 g/mol
LogP12.28
Rot. Bonds42

About 3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol

3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol (PubChem CID 25022460) has the molecular formula C42H86O5 and a molecular weight of 671.15 g/mol. Its IUPAC name is 3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol.

Molecular Properties

Compound Name3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
PubChem CID25022460
Molecular FormulaC42H86O5
Molecular Weight671.15 g/mol
Exact Mass670.65
IUPAC Name3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC(CO)COCC(CO)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-41(37-43)39-45-40-42(38-44)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-44H,3-40H2,1-2H3
InChIKeyGWGFDHZIPOUNAB-UHFFFAOYSA-N
XLogP12.28
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.15
LogP ≤ 512.28
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

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
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
3-(2-heptoxy-3-hydroxypropoxy)propane-1,2-diol
CID 87374955
3-(2-dodecoxy-3-hydroxypropoxy)propane-1,2-diol
CID 54180430
2-hexadecoxypropane-1,3-diol
CID 12924931
3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol
CID 87368849
3-propan-2-yloxy-2-tetradecoxypropan-1-ol
CID 126584674
N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol
CID 172690402

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol?
The IUPAC name of 3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol (CID 25022460) is 3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol.
What is the SMILES notation for 3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol?
The canonical SMILES for 3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol is CCCCCCCCCCCCCCCCCCOC(CO)COCC(CO)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol?
The InChIKey is GWGFDHZIPOUNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-41(37-43)39-45-40-42(38-44)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-44H,3-40H2,1-2H3.
What are the key properties of 3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol?
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol has a molecular weight of 671.15 g/mol, XLogP of 12.28, 42 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol is sourced from PubChem (CID 25022460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).