1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene

C20H27OP — CID 175050086

IUPAC1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene
SMILESCCCCP(=O)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1
InChIInChI=1S/C20H27OP/c1-6-7-8-22(21,19-11-15(2)9-16(3)12-19)20-13-17(4)10-18(5)14-20/h9-14H,6-8H2,1-5H3
InChIKeyLAOMJPOEMNBJPX-UHFFFAOYSA-N
MW314.41 g/mol
LogP5.03
Rot. Bonds5

About 1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene

1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene (PubChem CID 175050086) has the molecular formula C20H27OP and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene
PubChem CID175050086
Molecular FormulaC20H27OP
Molecular Weight314.41 g/mol
Exact Mass314.18
IUPAC Name1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene
SMILESCCCCP(=O)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1
InChIInChI=1S/C20H27OP/c1-6-7-8-22(21,19-11-15(2)9-16(3)12-19)20-13-17(4)10-18(5)14-20/h9-14H,6-8H2,1-5H3
InChIKeyLAOMJPOEMNBJPX-UHFFFAOYSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene?
The IUPAC name of 1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene (CID 175050086) is 1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene is CCCCP(=O)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1.
What is the InChIKey of 1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene?
The InChIKey is LAOMJPOEMNBJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27OP/c1-6-7-8-22(21,19-11-15(2)9-16(3)12-19)20-13-17(4)10-18(5)14-20/h9-14H,6-8H2,1-5H3.
What are the key properties of 1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene?
1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene has a molecular weight of 314.41 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl-(3,5-dimethylphenyl)phosphoryl]-3,5-dimethylbenzene is sourced from PubChem (CID 175050086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).