20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol

C77H156O4 — CID 159359810

IUPAC20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol
SMILESCCCCCCCCCCCCCCCCCCC(O)C(C(O)CCCCCCCCCCCCCCCCCC)(C(O)CCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H156O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73(78)77(74(79)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,75(80)71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76(81)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h73-76,78-81H,5-72H2,1-4H3
InChIKeyIPNARNGZNMMOOB-UHFFFAOYSA-N
MW1146.09 g/mol
LogP26.02
Rot. Bonds72

About 20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol

20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol (PubChem CID 159359810) has the molecular formula C77H156O4 and a molecular weight of 1146.09 g/mol. Its IUPAC name is 20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol.

Molecular Properties

Compound Name20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol
PubChem CID159359810
Molecular FormulaC77H156O4
Molecular Weight1146.09 g/mol
Exact Mass1145.20
IUPAC Name20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol
SMILESCCCCCCCCCCCCCCCCCCC(O)C(C(O)CCCCCCCCCCCCCCCCCC)(C(O)CCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H156O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73(78)77(74(79)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,75(80)71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76(81)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h73-76,78-81H,5-72H2,1-4H3
InChIKeyIPNARNGZNMMOOB-UHFFFAOYSA-N
XLogP26.02
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds72
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.09
LogP ≤ 526.02
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

2,2,12,12-Tetramethyltridecane-1,7,13-triol
CID 10446840
2,2,14,14-Tetramethylpentadecane-1,15-diol
CID 11174099
2,2,12,12-Tetramethyl-1,13-tridecanediol
CID 11208038
1-Tridecanol, 2-ethyl-2-methyl-
CID 545928
1,12-Dodecanediol, 2,2,11,11-tetramethyl-
CID 200100
1,3-Propanediol, 2-ethyl-2-pentyl-
CID 212991
2,9-Diethyl-2,9-dimethyldecane-1,10-diol
CID 3069679
2,9-Dimethyl-2,9-dipropyldecane-1,10-diol
CID 3069680
1,10-Decanediol, 2,9-dibutyl-2,9-dimethyl-
CID 3069681
1,11-Undecanediol, 2,10-diethyl-2,10-dimethyl-
CID 3069682
2,11-Diethyl-2,11-dimethyldodecane-1,12-diol
CID 3069683
2,11-Dimethyl-2,11-dipropyldodecane-1,12-diol
CID 3069684

Frequently Asked Questions

What is the IUPAC name of 20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol?
The IUPAC name of 20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol (CID 159359810) is 20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol.
What is the SMILES notation for 20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol?
The canonical SMILES for 20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol is CCCCCCCCCCCCCCCCCCC(O)C(C(O)CCCCCCCCCCCCCCCCCC)(C(O)CCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol?
The InChIKey is IPNARNGZNMMOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H156O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73(78)77(74(79)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,75(80)71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76(81)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h73-76,78-81H,5-72H2,1-4H3.
What are the key properties of 20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol?
20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol has a molecular weight of 1146.09 g/mol, XLogP of 26.02, 72 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20,20-bis(1-hydroxynonadecyl)nonatriacontane-19,21-diol is sourced from PubChem (CID 159359810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).