15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol

C57H116O4 — CID 158728411

IUPAC15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
SMILESCCCCCCCCCCCCCC(O)C(C(O)CCCCCCCCCCCCC)(C(O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C57H116O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53(58)57(54(59)50-46-42-38-34-30-26-22-18-14-10-6-2,55(60)51-47-43-39-35-31-27-23-19-15-11-7-3)56(61)52-48-44-40-36-32-28-24-20-16-12-8-4/h53-56,58-61H,5-52H2,1-4H3
InChIKeyIKUKFDYFRHZSBS-UHFFFAOYSA-N
MW865.55 g/mol
LogP18.22
Rot. Bonds52

About 15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol

15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol (PubChem CID 158728411) has the molecular formula C57H116O4 and a molecular weight of 865.55 g/mol. Its IUPAC name is 15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol.

Molecular Properties

Compound Name15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
PubChem CID158728411
Molecular FormulaC57H116O4
Molecular Weight865.55 g/mol
Exact Mass864.89
IUPAC Name15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
SMILESCCCCCCCCCCCCCC(O)C(C(O)CCCCCCCCCCCCC)(C(O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C57H116O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53(58)57(54(59)50-46-42-38-34-30-26-22-18-14-10-6-2,55(60)51-47-43-39-35-31-27-23-19-15-11-7-3)56(61)52-48-44-40-36-32-28-24-20-16-12-8-4/h53-56,58-61H,5-52H2,1-4H3
InChIKeyIKUKFDYFRHZSBS-UHFFFAOYSA-N
XLogP18.22
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.55
LogP ≤ 518.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3,3-diethyldecan-4-ol
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(2S)-1,1,1-trifluorodecan-2-ol
CID 10878470
octadecane-8,11-diol
CID 101412726
3-methyldodecane-3,4-diol
CID 103448703
8-pentylhexadecane-8,9-diol
CID 141007443
7-heptyltetradecane-6,7,8-triol
CID 57173572
10-heptylicosane-9,10,11-triol
CID 91021869
2-(hydroxyamino)-2-methylnonadecan-3-ol
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3-aminohenicosane-3,4-diol
CID 87769820

Frequently Asked Questions

What is the IUPAC name of 15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol?
The IUPAC name of 15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol (CID 158728411) is 15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol.
What is the SMILES notation for 15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol?
The canonical SMILES for 15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol is CCCCCCCCCCCCCC(O)C(C(O)CCCCCCCCCCCCC)(C(O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCCCC.
What is the InChIKey of 15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol?
The InChIKey is IKUKFDYFRHZSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H116O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53(58)57(54(59)50-46-42-38-34-30-26-22-18-14-10-6-2,55(60)51-47-43-39-35-31-27-23-19-15-11-7-3)56(61)52-48-44-40-36-32-28-24-20-16-12-8-4/h53-56,58-61H,5-52H2,1-4H3.
What are the key properties of 15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol?
15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol has a molecular weight of 865.55 g/mol, XLogP of 18.22, 52 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol is sourced from PubChem (CID 158728411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).