3,3-dioctadecylpentane-1,5-diol

C41H84O2 — CID 59698466

IUPAC3,3-dioctadecylpentane-1,5-diol
SMILESCCCCCCCCCCCCCCCCCCC(CCO)(CCO)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(37-39-42,38-40-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-43H,3-40H2,1-2H3
InChIKeyOEMSBSXKXGPFBY-UHFFFAOYSA-N
MW609.12 g/mol
LogP14.04
Rot. Bonds38

About 3,3-dioctadecylpentane-1,5-diol

3,3-dioctadecylpentane-1,5-diol (PubChem CID 59698466) has the molecular formula C41H84O2 and a molecular weight of 609.12 g/mol. Its IUPAC name is 3,3-dioctadecylpentane-1,5-diol.

Molecular Properties

Compound Name3,3-dioctadecylpentane-1,5-diol
PubChem CID59698466
Molecular FormulaC41H84O2
Molecular Weight609.12 g/mol
Exact Mass608.65
IUPAC Name3,3-dioctadecylpentane-1,5-diol
SMILESCCCCCCCCCCCCCCCCCCC(CCO)(CCO)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(37-39-42,38-40-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-43H,3-40H2,1-2H3
InChIKeyOEMSBSXKXGPFBY-UHFFFAOYSA-N
XLogP14.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.12
LogP ≤ 514.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 87979521
4,4-dibutyldodecan-1-ol
CID 87374441
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
9,9-dioctyloctadecane
CID 19690418
8-hexyl-8-pentylhexadecane
CID 521602
10,10-dibutylicosane
CID 151498539
6,6-dipentylundecane
CID 19690398
3-butyl-3-ethyloctane-1,8-diol
CID 151923682
2,2-di(undecyl)tridecan-1-ol
CID 176610401
2,2-dioctyldecan-1-ol
CID 87374856
3-butyldecane-1,3-diol
CID 88924042

Frequently Asked Questions

What is the IUPAC name of 3,3-dioctadecylpentane-1,5-diol?
The IUPAC name of 3,3-dioctadecylpentane-1,5-diol (CID 59698466) is 3,3-dioctadecylpentane-1,5-diol.
What is the SMILES notation for 3,3-dioctadecylpentane-1,5-diol?
The canonical SMILES for 3,3-dioctadecylpentane-1,5-diol is CCCCCCCCCCCCCCCCCCC(CCO)(CCO)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3,3-dioctadecylpentane-1,5-diol?
The InChIKey is OEMSBSXKXGPFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(37-39-42,38-40-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-43H,3-40H2,1-2H3.
What are the key properties of 3,3-dioctadecylpentane-1,5-diol?
3,3-dioctadecylpentane-1,5-diol has a molecular weight of 609.12 g/mol, XLogP of 14.04, 38 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioctadecylpentane-1,5-diol is sourced from PubChem (CID 59698466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).