2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol

C32H66O3 — CID 87617738

IUPAC2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol
SMILESCCCCCCCCCCCCCCC(CO)OC(CO)CCCCCCCCCCCCCC
InChIInChI=1S/C32H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(29-33)35-32(30-34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34H,3-30H2,1-2H3
InChIKeySSQSPQZVQVFZKK-UHFFFAOYSA-N
MW498.88 g/mol
LogP9.91
Rot. Bonds30

About 2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol

2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol (PubChem CID 87617738) has the molecular formula C32H66O3 and a molecular weight of 498.88 g/mol. Its IUPAC name is 2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol.

Molecular Properties

Compound Name2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol
PubChem CID87617738
Molecular FormulaC32H66O3
Molecular Weight498.88 g/mol
Exact Mass498.50
IUPAC Name2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol
SMILESCCCCCCCCCCCCCCC(CO)OC(CO)CCCCCCCCCCCCCC
InChIInChI=1S/C32H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(29-33)35-32(30-34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34H,3-30H2,1-2H3
InChIKeySSQSPQZVQVFZKK-UHFFFAOYSA-N
XLogP9.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.88
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
2-[2-(1-hydroxydecan-2-yloxy)ethoxy]decan-1-ol
CID 10022312
4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol
CID 20975334
2-tetradecoxydecan-1-ol
CID 155667265
2-dodecoxytridecan-1-ol
CID 23171962
4-icosan-4-yloxyicosane
CID 87313284
4-hexadecan-5-yloxyhexadecane
CID 57069400
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol?
The IUPAC name of 2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol (CID 87617738) is 2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol.
What is the SMILES notation for 2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol?
The canonical SMILES for 2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol is CCCCCCCCCCCCCCC(CO)OC(CO)CCCCCCCCCCCCCC.
What is the InChIKey of 2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol?
The InChIKey is SSQSPQZVQVFZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(29-33)35-32(30-34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34H,3-30H2,1-2H3.
What are the key properties of 2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol?
2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol has a molecular weight of 498.88 g/mol, XLogP of 9.91, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol is sourced from PubChem (CID 87617738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).