bis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium

C26H34O5P+ — CID 174749664

IUPACbis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium
SMILESCCC(CC)(O[P+](=O)OC(CC)(CC)C(=O)c1ccc(C)cc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C26H34O5P/c1-7-25(8-2,23(27)21-15-11-19(5)12-16-21)30-32(29)31-26(9-3,10-4)24(28)22-17-13-20(6)14-18-22/h11-18H,7-10H2,1-6H3/q+1
InChIKeyGHWAVEFXUKWUTA-UHFFFAOYSA-N
MW457.53 g/mol
LogP7.18
Rot. Bonds12

About bis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium

bis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium (PubChem CID 174749664) has the molecular formula C26H34O5P+ and a molecular weight of 457.53 g/mol. Its IUPAC name is bis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium
PubChem CID174749664
Molecular FormulaC26H34O5P+
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Namebis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium
SMILESCCC(CC)(O[P+](=O)OC(CC)(CC)C(=O)c1ccc(C)cc1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C26H34O5P/c1-7-25(8-2,23(27)21-15-11-19(5)12-16-21)30-32(29)31-26(9-3,10-4)24(28)22-17-13-20(6)14-18-22/h11-18H,7-10H2,1-6H3/q+1
InChIKeyGHWAVEFXUKWUTA-UHFFFAOYSA-N
XLogP7.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-(4-fluorophenyl)-2-methoxybutan-1-one
CID 116747607
2-(2-methylbutan-2-yloxy)-1-(4-methylphenyl)ethanone
CID 43800573
2-ethoxy-2-ethyl-1-(4-methoxyphenyl)butan-1-one
CID 116747186
2-ethoxy-1-(4-ethoxyphenyl)-2-ethylbutan-1-one
CID 116747344
(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
2-ethyl-2-methoxy-1-(6-methyl-3-pyridinyl)butan-1-one
CID 116747615
diethoxy(oxo)phosphanium;1,4-xylene
CID 68978726
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
CID 67109650
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone
CID 13240543
alumane;4-methylbenzoic acid
CID 173230362

Frequently Asked Questions

What is the IUPAC name of bis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium?
The IUPAC name of bis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium (CID 174749664) is bis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium.
What is the SMILES notation for bis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium?
The canonical SMILES for bis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium is CCC(CC)(O[P+](=O)OC(CC)(CC)C(=O)c1ccc(C)cc1)C(=O)c1ccc(C)cc1.
What is the InChIKey of bis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium?
The InChIKey is GHWAVEFXUKWUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5P/c1-7-25(8-2,23(27)21-15-11-19(5)12-16-21)30-32(29)31-26(9-3,10-4)24(28)22-17-13-20(6)14-18-22/h11-18H,7-10H2,1-6H3/q+1.
What are the key properties of bis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium?
bis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium has a molecular weight of 457.53 g/mol, XLogP of 7.18, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-methylbenzoyl)pentan-3-yloxy]-oxophosphanium is sourced from PubChem (CID 174749664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).