2,2-dioctadecylpropane-1,3-diol

C39H80O2 — CID 19825805

IUPAC2,2-dioctadecylpropane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCC(CO)(CO)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-40,38-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40-41H,3-38H2,1-2H3
InChIKeyPXXWMSQDNPXWJH-UHFFFAOYSA-N
MW581.07 g/mol
LogP13.26
Rot. Bonds36

About 2,2-dioctadecylpropane-1,3-diol

2,2-dioctadecylpropane-1,3-diol (PubChem CID 19825805) has the molecular formula C39H80O2 and a molecular weight of 581.07 g/mol. Its IUPAC name is 2,2-dioctadecylpropane-1,3-diol.

Molecular Properties

Compound Name2,2-dioctadecylpropane-1,3-diol
PubChem CID19825805
Molecular FormulaC39H80O2
Molecular Weight581.07 g/mol
Exact Mass580.62
IUPAC Name2,2-dioctadecylpropane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCC(CO)(CO)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-40,38-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40-41H,3-38H2,1-2H3
InChIKeyPXXWMSQDNPXWJH-UHFFFAOYSA-N
XLogP13.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 513.26
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dioctadecylpropane-1,3-diol?
The IUPAC name of 2,2-dioctadecylpropane-1,3-diol (CID 19825805) is 2,2-dioctadecylpropane-1,3-diol.
What is the SMILES notation for 2,2-dioctadecylpropane-1,3-diol?
The canonical SMILES for 2,2-dioctadecylpropane-1,3-diol is CCCCCCCCCCCCCCCCCCC(CO)(CO)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,2-dioctadecylpropane-1,3-diol?
The InChIKey is PXXWMSQDNPXWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-40,38-41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40-41H,3-38H2,1-2H3.
What are the key properties of 2,2-dioctadecylpropane-1,3-diol?
2,2-dioctadecylpropane-1,3-diol has a molecular weight of 581.07 g/mol, XLogP of 13.26, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioctadecylpropane-1,3-diol is sourced from PubChem (CID 19825805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).