(2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium

C17H26O4P+ — CID 90416789

IUPAC(2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium
SMILESCCCCOCC[P+](=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/C17H26O4P/c1-3-5-11-20-13-14-22(19)16-10-8-7-9-15(16)17(18)21-12-6-4-2/h7-10H,3-6,11-14H2,1-2H3/q+1
InChIKeyCOLZBEXUMVRVNL-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.91
Rot. Bonds11

About (2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium

(2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium (PubChem CID 90416789) has the molecular formula C17H26O4P+ and a molecular weight of 325.36 g/mol. Its IUPAC name is (2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium.

Molecular Properties

Compound Name(2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium
PubChem CID90416789
Molecular FormulaC17H26O4P+
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Name(2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium
SMILESCCCCOCC[P+](=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/C17H26O4P/c1-3-5-11-20-13-14-22(19)16-10-8-7-9-15(16)17(18)21-12-6-4-2/h7-10H,3-6,11-14H2,1-2H3/q+1
InChIKeyCOLZBEXUMVRVNL-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
butyl 2-propylbenzoate
CID 20558593
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of (2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium?
The IUPAC name of (2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium (CID 90416789) is (2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium.
What is the SMILES notation for (2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium?
The canonical SMILES for (2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium is CCCCOCC[P+](=O)c1ccccc1C(=O)OCCCC.
What is the InChIKey of (2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium?
The InChIKey is COLZBEXUMVRVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4P/c1-3-5-11-20-13-14-22(19)16-10-8-7-9-15(16)17(18)21-12-6-4-2/h7-10H,3-6,11-14H2,1-2H3/q+1.
What are the key properties of (2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium?
(2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium has a molecular weight of 325.36 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxycarbonylphenyl)-(2-butoxyethyl)-oxophosphanium is sourced from PubChem (CID 90416789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).