4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol

C47H89O4P — CID 54532484

IUPAC4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol
SMILES[3H]C(CCCCCCCCCCCCC)CC([3H])CCOP(=O)(OCCC([3H])CC([3H])CCCCCCCCCCCCC)C(CCCC)c1ccc(O)cc1
InChIInChI=1S/C47H89O4P/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-50-52(49,47(38-9-6-3)45-39-41-46(48)42-40-45)51-44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h39-42,47-48H,4-38,43-44H2,1-3H3/i30T,31T,34T,35T
InChIKeyYXMLAHVBKAUNQJ-LRZZPMONSA-N
MW757.23 g/mol
LogP17.37
Rot. Bonds41

About 4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol

4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol (PubChem CID 54532484) has the molecular formula C47H89O4P and a molecular weight of 757.23 g/mol. Its IUPAC name is 4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol.

Molecular Properties

Compound Name4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol
PubChem CID54532484
Molecular FormulaC47H89O4P
Molecular Weight757.23 g/mol
Exact Mass756.68
IUPAC Name4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol
SMILES[3H]C(CCCCCCCCCCCCC)CC([3H])CCOP(=O)(OCCC([3H])CC([3H])CCCCCCCCCCCCC)C(CCCC)c1ccc(O)cc1
InChIInChI=1S/C47H89O4P/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-50-52(49,47(38-9-6-3)45-39-41-46(48)42-40-45)51-44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h39-42,47-48H,4-38,43-44H2,1-3H3/i30T,31T,34T,35T
InChIKeyYXMLAHVBKAUNQJ-LRZZPMONSA-N
XLogP17.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.23
LogP ≤ 517.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol?
The IUPAC name of 4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol (CID 54532484) is 4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol.
What is the SMILES notation for 4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol?
The canonical SMILES for 4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol is [3H]C(CCCCCCCCCCCCC)CC([3H])CCOP(=O)(OCCC([3H])CC([3H])CCCCCCCCCCCCC)C(CCCC)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol?
The InChIKey is YXMLAHVBKAUNQJ-LRZZPMONSA-N. The full InChI is InChI=1S/C47H89O4P/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-50-52(49,47(38-9-6-3)45-39-41-46(48)42-40-45)51-44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h39-42,47-48H,4-38,43-44H2,1-3H3/i30T,31T,34T,35T.
What are the key properties of 4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol?
4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol has a molecular weight of 757.23 g/mol, XLogP of 17.37, 41 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[bis(3,5-ditritiooctadecoxy)phosphoryl]pentyl]phenol is sourced from PubChem (CID 54532484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).