(4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium

C27H32O2P+ — CID 59411838

IUPAC(4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium
SMILESCC(C)(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C27H31O2P/c1-26(2,27(3,4)25(28)29)20-21-30(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19H,20-21H2,1-4H3/p+1
InChIKeyLMDKHBODSKLBNN-UHFFFAOYSA-O
MW419.53 g/mol
LogP5.51
Rot. Bonds8

About (4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium

(4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium (PubChem CID 59411838) has the molecular formula C27H32O2P+ and a molecular weight of 419.53 g/mol. Its IUPAC name is (4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium.

Molecular Properties

Compound Name(4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium
PubChem CID59411838
Molecular FormulaC27H32O2P+
Molecular Weight419.53 g/mol
Exact Mass419.21
IUPAC Name(4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium
SMILESCC(C)(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C(=O)O
InChIInChI=1S/C27H31O2P/c1-26(2,27(3,4)25(28)29)20-21-30(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19H,20-21H2,1-4H3/p+1
InChIKeyLMDKHBODSKLBNN-UHFFFAOYSA-O
XLogP5.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylbutyl(triphenyl)phosphanium bromide
CID 71363385
(5-carboxy-5,5-difluoropentyl)-triphenylphosphanium
CID 21329542
(3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide
CID 126959943
(6-carboxy-6,6-difluorohexyl)-triphenylphosphanium
CID 21401780
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
triphenyl-(2,2,4,4-tetramethyl-5-oxohexyl)phosphanium
CID 134400894
2-carboxyethyl(triphenyl)phosphanium;hydrochloride
CID 87824769
(3,3-dimethyl-2-oxobutyl)-triphenylphosphanium bromide
CID 19850748
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
3,3-diethoxybutyl(triphenyl)phosphanium bromide
CID 87799243
palladium;triphenyl(2-triphenylphosphaniumylethyl)phosphanium
CID 87290696

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium?
The IUPAC name of (4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium (CID 59411838) is (4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium.
What is the SMILES notation for (4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium?
The canonical SMILES for (4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium is CC(C)(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C(=O)O.
What is the InChIKey of (4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium?
The InChIKey is LMDKHBODSKLBNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31O2P/c1-26(2,27(3,4)25(28)29)20-21-30(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19H,20-21H2,1-4H3/p+1.
What are the key properties of (4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium?
(4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium has a molecular weight of 419.53 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium is sourced from PubChem (CID 59411838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).