1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene

C12H17OP — CID 158388011

IUPAC1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene
SMILESCc1ccc(C(C)(C)CCP=O)cc1
InChIInChI=1S/C12H17OP/c1-10-4-6-11(7-5-10)12(2,3)8-9-14-13/h4-7H,8-9H2,1-3H3
InChIKeyCOIUCFUCHHTLOC-UHFFFAOYSA-N
MW208.24 g/mol
LogP3.95
Rot. Bonds4

About 1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene

1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene (PubChem CID 158388011) has the molecular formula C12H17OP and a molecular weight of 208.24 g/mol. Its IUPAC name is 1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene
PubChem CID158388011
Molecular FormulaC12H17OP
Molecular Weight208.24 g/mol
Exact Mass208.10
IUPAC Name1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene
SMILESCc1ccc(C(C)(C)CCP=O)cc1
InChIInChI=1S/C12H17OP/c1-10-4-6-11(7-5-10)12(2,3)8-9-14-13/h4-7H,8-9H2,1-3H3
InChIKeyCOIUCFUCHHTLOC-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 53.95
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-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene?
The IUPAC name of 1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene (CID 158388011) is 1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene.
What is the SMILES notation for 1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene?
The canonical SMILES for 1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene is Cc1ccc(C(C)(C)CCP=O)cc1.
What is the InChIKey of 1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene?
The InChIKey is COIUCFUCHHTLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17OP/c1-10-4-6-11(7-5-10)12(2,3)8-9-14-13/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene?
1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene has a molecular weight of 208.24 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methyl-4-phosphorosobutan-2-yl)benzene is sourced from PubChem (CID 158388011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).