[(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite

C48H65O3P — CID 126572970

IUPAC[(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite
SMILESCCCCCCCC/C=C/CCCCCCCCOP(Oc1ccc(C(C)(C)c2ccccc2)cc1)Oc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C48H65O3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-40-49-52(50-45-36-32-43(33-37-45)47(2,3)41-28-23-21-24-29-41)51-46-38-34-44(35-39-46)48(4,5)42-30-25-22-26-31-42/h13-14,21-26,28-39H,6-12,15-20,27,40H2,1-5H3/b14-13+
InChIKeyKOFJEFWCZPBPID-BUHFOSPRSA-N
MW721.02 g/mol
LogP15.08
Rot. Bonds25

About [(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite

[(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite (PubChem CID 126572970) has the molecular formula C48H65O3P and a molecular weight of 721.02 g/mol. Its IUPAC name is [(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite.

Molecular Properties

Compound Name[(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite
PubChem CID126572970
Molecular FormulaC48H65O3P
Molecular Weight721.02 g/mol
Exact Mass720.47
IUPAC Name[(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite
SMILESCCCCCCCC/C=C/CCCCCCCCOP(Oc1ccc(C(C)(C)c2ccccc2)cc1)Oc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C48H65O3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-40-49-52(50-45-36-32-43(33-37-45)47(2,3)41-28-23-21-24-29-41)51-46-38-34-44(35-39-46)48(4,5)42-30-25-22-26-31-42/h13-14,21-26,28-39H,6-12,15-20,27,40H2,1-5H3/b14-13+
InChIKeyKOFJEFWCZPBPID-BUHFOSPRSA-N
XLogP15.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.02
LogP ≤ 515.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-octadec-9-enoxy]-[4-(2-phenylpropan-2-yl)phenoxy]phosphane
CID 58388385
(4-tert-butylphenyl) didodecyl phosphite
CID 59608946
diphenyl 11-undecoxyundecyl phosphite
CID 101311931
diphenyl 13-tridecoxytridecyl phosphite
CID 101311954
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] pentadecyl hydrogen phosphite
CID 67255445
tris[(9Z,12Z)-octadeca-9,12-dienyl] phosphite
CID 88726747
octyl bis(4-octylphenyl) phosphite
CID 57093552
bis[(Z)-octadec-9-enoxy]-phenylmethanol
CID 87219212
CID 70492452
CID 70492452
dimethyl-[4-(2-phenylpropan-2-yl)phenoxy]-undecoxysilane
CID 91745154
8-dodecoxydodecyl diphenyl phosphite
CID 101311946
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507

Frequently Asked Questions

What is the IUPAC name of [(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite?
The IUPAC name of [(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite (CID 126572970) is [(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite.
What is the SMILES notation for [(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite?
The canonical SMILES for [(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite is CCCCCCCC/C=C/CCCCCCCCOP(Oc1ccc(C(C)(C)c2ccccc2)cc1)Oc1ccc(C(C)(C)c2ccccc2)cc1.
What is the InChIKey of [(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite?
The InChIKey is KOFJEFWCZPBPID-BUHFOSPRSA-N. The full InChI is InChI=1S/C48H65O3P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-40-49-52(50-45-36-32-43(33-37-45)47(2,3)41-28-23-21-24-29-41)51-46-38-34-44(35-39-46)48(4,5)42-30-25-22-26-31-42/h13-14,21-26,28-39H,6-12,15-20,27,40H2,1-5H3/b14-13+.
What are the key properties of [(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite?
[(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite has a molecular weight of 721.02 g/mol, XLogP of 15.08, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-octadec-9-enyl] bis[4-(2-phenylpropan-2-yl)phenyl] phosphite is sourced from PubChem (CID 126572970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).