triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride

C22H34ClO5P — CID 172811755

IUPACtriethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride
SMILESC=C(C)C(=O)OCC(O)COC(=O)CC(c1ccccc1)[P+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C22H34O5P.ClH/c1-6-28(7-2,8-3)20(18-12-10-9-11-13-18)14-21(24)26-15-19(23)16-27-22(25)17(4)5;/h9-13,19-20,23H,4,6-8,14-16H2,1-3,5H3;1H/q+1;/p-1
InChIKeySGQHPWOQFQOEQH-UHFFFAOYSA-M
MW444.94 g/mol
LogP1.22
Rot. Bonds12

About triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride

triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride (PubChem CID 172811755) has the molecular formula C22H34ClO5P and a molecular weight of 444.94 g/mol. Its IUPAC name is triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride.

Molecular Properties

Compound Nametriethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride
PubChem CID172811755
Molecular FormulaC22H34ClO5P
Molecular Weight444.94 g/mol
Exact Mass444.18
IUPAC Nametriethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride
SMILESC=C(C)C(=O)OCC(O)COC(=O)CC(c1ccccc1)[P+](CC)(CC)CC.[Cl-]
InChIInChI=1S/C22H34O5P.ClH/c1-6-28(7-2,8-3)20(18-12-10-9-11-13-18)14-21(24)26-15-19(23)16-27-22(25)17(4)5;/h9-13,19-20,23H,4,6-8,14-16H2,1-3,5H3;1H/q+1;/p-1
InChIKeySGQHPWOQFQOEQH-UHFFFAOYSA-M
XLogP1.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate
CID 58455685
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;phthalic acid
CID 174553100
[2-hydroxy-3-(2-iodophenoxy)propyl] 2-methylprop-2-enoate
CID 171726363
2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid
CID 174989633
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate
CID 59781925
[2-phenyl-3-tris(trimethylsilyloxy)silylpropyl] 2-methylprop-2-enoate
CID 148549656
[3-(2-anilinoanilino)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 154035424
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607

Frequently Asked Questions

What is the IUPAC name of triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride?
The IUPAC name of triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride (CID 172811755) is triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride.
What is the SMILES notation for triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride?
The canonical SMILES for triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride is C=C(C)C(=O)OCC(O)COC(=O)CC(c1ccccc1)[P+](CC)(CC)CC.[Cl-].
What is the InChIKey of triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride?
The InChIKey is SGQHPWOQFQOEQH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H34O5P.ClH/c1-6-28(7-2,8-3)20(18-12-10-9-11-13-18)14-21(24)26-15-19(23)16-27-22(25)17(4)5;/h9-13,19-20,23H,4,6-8,14-16H2,1-3,5H3;1H/q+1;/p-1.
What are the key properties of triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride?
triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride has a molecular weight of 444.94 g/mol, XLogP of 1.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxo-1-phenylpropyl]phosphanium chloride is sourced from PubChem (CID 172811755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).