(1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone

C17H22OP+ — CID 6397529

IUPAC(1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone
SMILESCC1=C[P+](C(=O)c2ccccc2)(C(C)(C)C)C=C1C
InChIInChI=1S/C17H22OP/c1-13-11-19(12-14(13)2,17(3,4)5)16(18)15-9-7-6-8-10-15/h6-12H,1-5H3/q+1
InChIKeyLJVVFTLABBBRMC-UHFFFAOYSA-N
MW273.34 g/mol
LogP5.46
Rot. Bonds2

About (1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone

(1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone (PubChem CID 6397529) has the molecular formula C17H22OP+ and a molecular weight of 273.34 g/mol. Its IUPAC name is (1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone
PubChem CID6397529
Molecular FormulaC17H22OP+
Molecular Weight273.34 g/mol
Exact Mass273.14
IUPAC Name(1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone
SMILESCC1=C[P+](C(=O)c2ccccc2)(C(C)(C)C)C=C1C
InChIInChI=1S/C17H22OP/c1-13-11-19(12-14(13)2,17(3,4)5)16(18)15-9-7-6-8-10-15/h6-12H,1-5H3/q+1
InChIKeyLJVVFTLABBBRMC-UHFFFAOYSA-N
XLogP5.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.34
LogP ≤ 55.46
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-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone?
The IUPAC name of (1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone (CID 6397529) is (1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone.
What is the SMILES notation for (1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone?
The canonical SMILES for (1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone is CC1=C[P+](C(=O)c2ccccc2)(C(C)(C)C)C=C1C.
What is the InChIKey of (1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone?
The InChIKey is LJVVFTLABBBRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22OP/c1-13-11-19(12-14(13)2,17(3,4)5)16(18)15-9-7-6-8-10-15/h6-12H,1-5H3/q+1.
What are the key properties of (1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone?
(1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone has a molecular weight of 273.34 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3,4-dimethylphosphol-1-ium-1-yl)-phenylmethanone is sourced from PubChem (CID 6397529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).