3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium

C33H66N2O13P2V — CID 165074520

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium
SMILESC.C.C.CC1OC(=O)C(C)OC1=O.CCC(CCO)N1CCCC1=O.CCC(CCOC(=O)C(C)OC(=O)C(C)O)N1CCCC1=O.OPP.[V]
InChIInChI=1S/C15H25NO6.C9H17NO2.C6H8O4.3CH4.H4OP2.V/c1-4-12(16-8-5-6-13(16)18)7-9-21-15(20)11(3)22-14(19)10(2)17;1-2-8(5-7-11)10-6-3-4-9(10)12;1-3-5(7)10-4(2)6(8)9-3;;;;1-3-2;/h10-12,17H,4-9H2,1-3H3;8,11H,2-7H2,1H3;3-4H,1-2H3;3*1H4;1,3H,2H2;
InChIKeySDVLXKSETOIAQC-UHFFFAOYSA-N
MW811.78 g/mol
LogP3.53
Rot. Bonds12

About 3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium

3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium (PubChem CID 165074520) has the molecular formula C33H66N2O13P2V and a molecular weight of 811.78 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium
PubChem CID165074520
Molecular FormulaC33H66N2O13P2V
Molecular Weight811.78 g/mol
Exact Mass811.35
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium
SMILESC.C.C.CC1OC(=O)C(C)OC1=O.CCC(CCO)N1CCCC1=O.CCC(CCOC(=O)C(C)OC(=O)C(C)O)N1CCCC1=O.OPP.[V]
InChIInChI=1S/C15H25NO6.C9H17NO2.C6H8O4.3CH4.H4OP2.V/c1-4-12(16-8-5-6-13(16)18)7-9-21-15(20)11(3)22-14(19)10(2)17;1-2-8(5-7-11)10-6-3-4-9(10)12;1-3-5(7)10-4(2)6(8)9-3;;;;1-3-2;/h10-12,17H,4-9H2,1-3H3;8,11H,2-7H2,1H3;3-4H,1-2H3;3*1H4;1,3H,2H2;
InChIKeySDVLXKSETOIAQC-UHFFFAOYSA-N
XLogP3.53
TPSA206.51 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.78
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium with MolForge

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Related Compounds

1-[(3R)-hexan-3-yl]pyrrolidin-2-one
CID 142812030
CID 58936787
CID 58936787
1-(1-aminobutan-2-yl)pyrrolidin-2-one
CID 15788316
3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione
CID 159702016
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377
butyl 2-(2-oxopyrrolidin-1-yl)butanoate
CID 142211549
1-decan-3-ylpyrrolidin-2-one
CID 175032444
methyl (2R)-2-(2-oxopyrrolidin-1-yl)butanoate
CID 68788045
1-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxobutan-2-yl]pyrrolidin-2-one;hydrochloride
CID 119636602
2-(1-decoxy-1-oxopropan-2-yl)-4-(2-oxopyrrolidin-1-yl)pentanoic acid
CID 167676890
1-[1-[2-(2-oxopyrrolidin-1-yl)butylamino]butan-2-yl]pyrrolidin-2-one
CID 173130930
methyl 2-hydroxy-2-(2-oxopyrrolidin-1-yl)acetate
CID 139781503

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium (CID 165074520) is 3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium.
What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium is C.C.C.CC1OC(=O)C(C)OC1=O.CCC(CCO)N1CCCC1=O.CCC(CCOC(=O)C(C)OC(=O)C(C)O)N1CCCC1=O.OPP.[V].
What is the InChIKey of 3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium?
The InChIKey is SDVLXKSETOIAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6.C9H17NO2.C6H8O4.3CH4.H4OP2.V/c1-4-12(16-8-5-6-13(16)18)7-9-21-15(20)11(3)22-14(19)10(2)17;1-2-8(5-7-11)10-6-3-4-9(10)12;1-3-5(7)10-4(2)6(8)9-3;;;;1-3-2;/h10-12,17H,4-9H2,1-3H3;8,11H,2-7H2,1H3;3-4H,1-2H3;3*1H4;1,3H,2H2;.
What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium?
3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium has a molecular weight of 811.78 g/mol, XLogP of 3.53, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium is sourced from PubChem (CID 165074520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).