3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium

C14H20O5P+ — CID 139972252

IUPAC3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium
SMILESCCOC(=O)c1ccc(C(CC)(CC)O[P+](=O)O)cc1
InChIInChI=1S/C14H19O5P/c1-4-14(5-2,19-20(16)17)12-9-7-11(8-10-12)13(15)18-6-3/h7-10H,4-6H2,1-3H3/p+1
InChIKeyGHVBGAIWVMXELD-UHFFFAOYSA-O
MW299.28 g/mol
LogP3.54
Rot. Bonds7

About 3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium

3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium (PubChem CID 139972252) has the molecular formula C14H20O5P+ and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium
PubChem CID139972252
Molecular FormulaC14H20O5P+
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium
SMILESCCOC(=O)c1ccc(C(CC)(CC)O[P+](=O)O)cc1
InChIInChI=1S/C14H19O5P/c1-4-14(5-2,19-20(16)17)12-9-7-11(8-10-12)13(15)18-6-3/h7-10H,4-6H2,1-3H3/p+1
InChIKeyGHVBGAIWVMXELD-UHFFFAOYSA-O
XLogP3.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1,1-dihydroxypropyl)benzoate
CID 23448643
hydroxy-[3-(4-nitrophenyl)pentan-3-yloxy]-oxophosphanium
CID 67239351
ethyl 4-(2-methoxypropan-2-yl)benzoate
CID 140896338
ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
CID 102390043
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide
CID 126957218
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium?
The IUPAC name of 3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium (CID 139972252) is 3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium is CCOC(=O)c1ccc(C(CC)(CC)O[P+](=O)O)cc1.
What is the InChIKey of 3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium?
The InChIKey is GHVBGAIWVMXELD-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19O5P/c1-4-14(5-2,19-20(16)17)12-9-7-11(8-10-12)13(15)18-6-3/h7-10H,4-6H2,1-3H3/p+1.
What are the key properties of 3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium?
3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium has a molecular weight of 299.28 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycarbonylphenyl)pentan-3-yloxy-hydroxy-oxophosphanium is sourced from PubChem (CID 139972252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).