2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium

C11H23NO6P+ — CID 122691983

IUPAC2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium
SMILESCCC(C)(CCOC(C)(CC)O[P+](=O)O)OC(N)=O
InChIInChI=1S/C11H22NO6P/c1-5-10(3,17-9(12)13)7-8-16-11(4,6-2)18-19(14)15/h5-8H2,1-4H3,(H2-,12,13,14,15)/p+1
InChIKeyYVGJDSPXIQAAPO-UHFFFAOYSA-O
MW296.28 g/mol
LogP2.45
Rot. Bonds9

About 2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium

2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium (PubChem CID 122691983) has the molecular formula C11H23NO6P+ and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium
PubChem CID122691983
Molecular FormulaC11H23NO6P+
Molecular Weight296.28 g/mol
Exact Mass296.13
IUPAC Name2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium
SMILESCCC(C)(CCOC(C)(CC)O[P+](=O)O)OC(N)=O
InChIInChI=1S/C11H22NO6P/c1-5-10(3,17-9(12)13)7-8-16-11(4,6-2)18-19(14)15/h5-8H2,1-4H3,(H2-,12,13,14,15)/p+1
InChIKeyYVGJDSPXIQAAPO-UHFFFAOYSA-O
XLogP2.45
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(3-carbamoyloxy-3-methylbutoxy)propan-2-yloxy-hydroxy-oxophosphanium
CID 90261772
CID 163411995
CID 163411995
amino 4-carbamoyloxy-2-ethyl-2,4-dimethylhexanoate
CID 159014627
2-pentoxypropan-2-yl carbamate
CID 174974259
(3-ethoxy-3-methylpentyl) hydrogen carbonate
CID 161219559
2-ethoxypropan-2-yloxy-hydroxy-oxophosphanium
CID 121257772
[1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate
CID 89265326
(1-butan-2-yloxy-3-methylpentan-3-yl) 2-tert-butyl-4-methylpentanoate
CID 138498280
(1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate
CID 118214446
2-[3-(2,2-dimethylpropoxy)-3-methylpentoxy]butan-2-amine
CID 123534203
[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate
CID 130220570
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium?
The IUPAC name of 2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium (CID 122691983) is 2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium.
What is the SMILES notation for 2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium?
The canonical SMILES for 2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium is CCC(C)(CCOC(C)(CC)O[P+](=O)O)OC(N)=O.
What is the InChIKey of 2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium?
The InChIKey is YVGJDSPXIQAAPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22NO6P/c1-5-10(3,17-9(12)13)7-8-16-11(4,6-2)18-19(14)15/h5-8H2,1-4H3,(H2-,12,13,14,15)/p+1.
What are the key properties of 2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium?
2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium has a molecular weight of 296.28 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium is sourced from PubChem (CID 122691983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).