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

C41H74NO4P — CID 14228115

IUPACoctadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP2OCCN2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C41H74NO4P/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-44-37(43)28-27-34-32-35(39(2,3)4)38(36(33-34)40(5,6)7)46-47-42(29-31-45-47)41(8,9)10/h32-33H,11-31H2,1-10H3
InChIKeyPVZFLFBNJYHTDN-UHFFFAOYSA-N
MW676.02 g/mol
LogP12.76
Rot. Bonds22

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

octadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate (PubChem CID 14228115) has the molecular formula C41H74NO4P and a molecular weight of 676.02 g/mol. Its IUPAC name is octadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Nameoctadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate
PubChem CID14228115
Molecular FormulaC41H74NO4P
Molecular Weight676.02 g/mol
Exact Mass675.54
IUPAC Nameoctadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP2OCCN2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C41H74NO4P/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-44-37(43)28-27-34-32-35(39(2,3)4)38(36(33-34)40(5,6)7)46-47-42(29-31-45-47)41(8,9)10/h32-33H,11-31H2,1-10H3
InChIKeyPVZFLFBNJYHTDN-UHFFFAOYSA-N
XLogP12.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.02
LogP ≤ 512.76
H-Bond Donors ≤ 50
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-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate?
The IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate (CID 14228115) is octadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for octadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for octadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP2OCCN2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of octadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate?
The InChIKey is PVZFLFBNJYHTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74NO4P/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-44-37(43)28-27-34-32-35(39(2,3)4)38(36(33-34)40(5,6)7)46-47-42(29-31-45-47)41(8,9)10/h32-33H,11-31H2,1-10H3.
What are the key properties of octadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate?
octadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate has a molecular weight of 676.02 g/mol, XLogP of 12.76, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-[3,5-ditert-butyl-4-[(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 14228115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).