2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol

C41H84O4 — CID 57017985

IUPAC2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCCCC)C(CO)(CO)CO
InChIInChI=1S/C41H84O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,40(37-42,38-43)39-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-45H,3-39H2,1-2H3
InChIKeyHQTRGFZLVRBFPT-UHFFFAOYSA-N
MW641.12 g/mol
LogP11.98
Rot. Bonds38

About 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol

2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol (PubChem CID 57017985) has the molecular formula C41H84O4 and a molecular weight of 641.12 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol
PubChem CID57017985
Molecular FormulaC41H84O4
Molecular Weight641.12 g/mol
Exact Mass640.64
IUPAC Name2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCCCC)C(CO)(CO)CO
InChIInChI=1S/C41H84O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,40(37-42,38-43)39-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-45H,3-39H2,1-2H3
InChIKeyHQTRGFZLVRBFPT-UHFFFAOYSA-N
XLogP11.98
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.12
LogP ≤ 511.98
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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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol?
The IUPAC name of 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol (CID 57017985) is 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol?
The canonical SMILES for 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol is CCCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCCCC)C(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol?
The InChIKey is HQTRGFZLVRBFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(45,40(37-42,38-43)39-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-45H,3-39H2,1-2H3.
What are the key properties of 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol?
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol has a molecular weight of 641.12 g/mol, XLogP of 11.98, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol is sourced from PubChem (CID 57017985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).