2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol

C35H72O5 — CID 10415697

IUPAC2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol
SMILESCCCCCCCCCCCCCCC(CO)OCC(O)COC(CO)CCCCCCCCCCCCCC
InChIInChI=1S/C35H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(29-36)39-31-33(38)32-40-35(30-37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-38H,3-32H2,1-2H3
InChIKeyPEGGHQFUFIOWLE-UHFFFAOYSA-N
MW572.96 g/mol
LogP9.28
Rot. Bonds34

About 2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol

2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol (PubChem CID 10415697) has the molecular formula C35H72O5 and a molecular weight of 572.96 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol.

Molecular Properties

Compound Name2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol
PubChem CID10415697
Molecular FormulaC35H72O5
Molecular Weight572.96 g/mol
Exact Mass572.54
IUPAC Name2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol
SMILESCCCCCCCCCCCCCCC(CO)OCC(O)COC(CO)CCCCCCCCCCCCCC
InChIInChI=1S/C35H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(29-36)39-31-33(38)32-40-35(30-37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-38H,3-32H2,1-2H3
InChIKeyPEGGHQFUFIOWLE-UHFFFAOYSA-N
XLogP9.28
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.96
LogP ≤ 59.28
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

2-[2-hydroxy-3-(1-hydroxydodecan-2-yloxy)propoxy]dodecan-1-ol
CID 10411951
3-hexadecan-6-yloxypropane-1,2-diol
CID 89303586
3-icosan-7-yloxypropane-1,2-diol
CID 22013131
2-[2-(1-hydroxydecan-2-yloxy)ethoxy]decan-1-ol
CID 10022312
2-tetradecoxydecan-1-ol
CID 155667265
2-dodecoxytridecan-1-ol
CID 23171962
3-(20-methylhenicosan-5-yloxy)propane-1,2-diol
CID 88620635
4-(2,3-dihydroxypropoxy)octadecanoic acid
CID 54206692
2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol
CID 87617738
3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol
CID 23193769
3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86103535
(2R)-3-[(2S)-2-methoxyhexadecoxy]propane-1,2-diol
CID 11057128

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol?
The IUPAC name of 2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol (CID 10415697) is 2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol.
What is the SMILES notation for 2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol?
The canonical SMILES for 2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol is CCCCCCCCCCCCCCC(CO)OCC(O)COC(CO)CCCCCCCCCCCCCC.
What is the InChIKey of 2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol?
The InChIKey is PEGGHQFUFIOWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(29-36)39-31-33(38)32-40-35(30-37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-38H,3-32H2,1-2H3.
What are the key properties of 2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol?
2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol has a molecular weight of 572.96 g/mol, XLogP of 9.28, 34 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol is sourced from PubChem (CID 10415697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).