(5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium

C17H35O4P — CID 57350984

IUPAC(5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium
SMILESCCCCC(CC)CC(O)(CC(CC)CCCC)O[P+](=O)[O-]
InChIInChI=1S/C17H35O4P/c1-5-9-11-15(7-3)13-17(18,21-22(19)20)14-16(8-4)12-10-6-2/h15-16,18H,5-14H2,1-4H3
InChIKeyNMCBOTGEWZKAAU-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.92
Rot. Bonds14

About (5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium

(5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium (PubChem CID 57350984) has the molecular formula C17H35O4P and a molecular weight of 334.44 g/mol. Its IUPAC name is (5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium.

Molecular Properties

Compound Name(5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium
PubChem CID57350984
Molecular FormulaC17H35O4P
Molecular Weight334.44 g/mol
Exact Mass334.23
IUPAC Name(5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium
SMILESCCCCC(CC)CC(O)(CC(CC)CCCC)O[P+](=O)[O-]
InChIInChI=1S/C17H35O4P/c1-5-9-11-15(7-3)13-17(18,21-22(19)20)14-16(8-4)12-10-6-2/h15-16,18H,5-14H2,1-4H3
InChIKeyNMCBOTGEWZKAAU-UHFFFAOYSA-N
XLogP4.92
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dihydroxy(oxo)phosphanium;3-ethylheptane
CID 88713628
2,2-bis[(2S)-2-ethylhexyl]propane-1,3-diol
CID 23628776
2-ethylhexyl-hydroxy-oxophosphanium
CID 22002161
5,9-diethyl-7-(1-phosphanylethyl)tridecan-7-ol
CID 140650153
bis[(2S)-2-ethylhexyl]-oxophosphanium
CID 99690268
[(2S)-2-ethylhexoxy]-[(2R)-2-ethylhexoxy]-oxophosphanium
CID 93476742
tris[[4-ethyl-2,2-bis(2-ethylhexyl)octanoyl]oxy]stannyl 4-ethyl-2,2-bis(2-ethylhexyl)octanoate
CID 141476577
2-(2-ethylhexyl)-2-methylpropanedioyl dichloride
CID 59838559
(4-ethyl-2-hydroxy-1-phosphonooctan-2-yl)phosphonic acid
CID 160702967
bis(2-ethylhexyl)-oxophosphanium;phosphorous acid
CID 174380379
(6-ethyl-4-methyldecan-4-yl) acetate
CID 87430361
4,4-bis(2-ethylhexyl)heptanedioic acid
CID 172816539

Frequently Asked Questions

What is the IUPAC name of (5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium?
The IUPAC name of (5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium (CID 57350984) is (5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium.
What is the SMILES notation for (5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium?
The canonical SMILES for (5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium is CCCCC(CC)CC(O)(CC(CC)CCCC)O[P+](=O)[O-].
What is the InChIKey of (5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium?
The InChIKey is NMCBOTGEWZKAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35O4P/c1-5-9-11-15(7-3)13-17(18,21-22(19)20)14-16(8-4)12-10-6-2/h15-16,18H,5-14H2,1-4H3.
What are the key properties of (5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium?
(5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium has a molecular weight of 334.44 g/mol, XLogP of 4.92, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,9-diethyl-7-hydroxytridecan-7-yl)oxy-oxido-oxophosphanium is sourced from PubChem (CID 57350984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).