octadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate

C37H66NO4P — CID 19878527

IUPACoctadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP2NCCO2)c(C(C)(C)C)c1
InChIInChI=1S/C37H66NO4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-40-34(39)25-24-31-29-32(36(2,3)4)35(33(30-31)37(5,6)7)42-43-38-26-28-41-43/h29-30,38H,8-28H2,1-7H3
InChIKeyVWETTZUHVLXMKG-UHFFFAOYSA-N
MW619.91 g/mol
LogP11.24
Rot. Bonds22

About octadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate

octadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate (PubChem CID 19878527) has the molecular formula C37H66NO4P and a molecular weight of 619.91 g/mol. Its IUPAC name is octadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate.

Molecular Properties

Compound Nameoctadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate
PubChem CID19878527
Molecular FormulaC37H66NO4P
Molecular Weight619.91 g/mol
Exact Mass619.47
IUPAC Nameoctadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP2NCCO2)c(C(C)(C)C)c1
InChIInChI=1S/C37H66NO4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-40-34(39)25-24-31-29-32(36(2,3)4)35(33(30-31)37(5,6)7)42-43-38-26-28-41-43/h29-30,38H,8-28H2,1-7H3
InChIKeyVWETTZUHVLXMKG-UHFFFAOYSA-N
XLogP11.24
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.91
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate?
The IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate (CID 19878527) is octadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate.
What is the SMILES notation for octadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate?
The canonical SMILES for octadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP2NCCO2)c(C(C)(C)C)c1.
What is the InChIKey of octadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate?
The InChIKey is VWETTZUHVLXMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66NO4P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-40-34(39)25-24-31-29-32(36(2,3)4)35(33(30-31)37(5,6)7)42-43-38-26-28-41-43/h29-30,38H,8-28H2,1-7H3.
What are the key properties of octadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate?
octadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate has a molecular weight of 619.91 g/mol, XLogP of 11.24, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-[3,5-ditert-butyl-4-(1,3,2-oxazaphospholidin-2-yloxy)phenyl]propanoate is sourced from PubChem (CID 19878527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).