lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide

C18H28LiOP — CID 58752987

IUPAClithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide
SMILESCc1cc(C)c(C(=O)[P-]CC(C)CC(C)(C)C)c(C)c1.[Li+]
InChIInChI=1S/C18H28OP.Li/c1-12-8-14(3)16(15(4)9-12)17(19)20-11-13(2)10-18(5,6)7;/h8-9,13H,10-11H2,1-7H3;/q-1;+1
InChIKeyTXXATIVJMZHOPE-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.77
Rot. Bonds5

About lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide

lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide (PubChem CID 58752987) has the molecular formula C18H28LiOP and a molecular weight of 298.34 g/mol. Its IUPAC name is lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide.

Molecular Properties

Compound Namelithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide
PubChem CID58752987
Molecular FormulaC18H28LiOP
Molecular Weight298.34 g/mol
Exact Mass298.20
IUPAC Namelithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide
SMILESCc1cc(C)c(C(=O)[P-]CC(C)CC(C)(C)C)c(C)c1.[Li+]
InChIInChI=1S/C18H28OP.Li/c1-12-8-14(3)16(15(4)9-12)17(19)20-11-13(2)10-18(5,6)7;/h8-9,13H,10-11H2,1-7H3;/q-1;+1
InChIKeyTXXATIVJMZHOPE-UHFFFAOYSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.77
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 lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide?
The IUPAC name of lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide (CID 58752987) is lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide.
What is the SMILES notation for lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide?
The canonical SMILES for lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide is Cc1cc(C)c(C(=O)[P-]CC(C)CC(C)(C)C)c(C)c1.[Li+].
What is the InChIKey of lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide?
The InChIKey is TXXATIVJMZHOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28OP.Li/c1-12-8-14(3)16(15(4)9-12)17(19)20-11-13(2)10-18(5,6)7;/h8-9,13H,10-11H2,1-7H3;/q-1;+1.
What are the key properties of lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide?
lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide has a molecular weight of 298.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2,4,6-trimethylbenzoyl)-(2,4,4-trimethylpentyl)phosphanide is sourced from PubChem (CID 58752987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).