4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen

C29H66BIN3O14P — CID 157074886

IUPAC4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen
SMILESCB(P)I.CC.CN(C)CCOC(=O)CCC(=O)[O-].C[NH+](C)CCO.C[NH+](C)CCO.O=C([O-])CCC(=O)OCCOC(=O)CCC(=O)O.[H][H].[H][H]
InChIInChI=1S/C10H14O8.C8H15NO4.2C4H11NO.C2H6.CH5BIP.2H2/c11-7(12)1-3-9(15)17-5-6-18-10(16)4-2-8(13)14;1-9(2)5-6-13-8(12)4-3-7(10)11;2*1-5(2)3-4-6;1-2;1-2(3)4;;/h1-6H2,(H,11,12)(H,13,14);3-6H2,1-2H3,(H,10,11);2*6H,3-4H2,1-2H3;1-2H3;4H2,1H3;2*1H
InChIKeyACVZURUGIPPRPU-UHFFFAOYSA-N
MW849.54 g/mol
LogP-3.73
Rot. Bonds19

About 4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen

4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen (PubChem CID 157074886) has the molecular formula C29H66BIN3O14P and a molecular weight of 849.54 g/mol. Its IUPAC name is 4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen.

Molecular Properties

Compound Name4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen
PubChem CID157074886
Molecular FormulaC29H66BIN3O14P
Molecular Weight849.54 g/mol
Exact Mass849.34
IUPAC Name4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen
SMILESCB(P)I.CC.CN(C)CCOC(=O)CCC(=O)[O-].C[NH+](C)CCO.C[NH+](C)CCO.O=C([O-])CCC(=O)OCCOC(=O)CCC(=O)O.[H][H].[H][H]
InChIInChI=1S/C10H14O8.C8H15NO4.2C4H11NO.C2H6.CH5BIP.2H2/c11-7(12)1-3-9(15)17-5-6-18-10(16)4-2-8(13)14;1-9(2)5-6-13-8(12)4-3-7(10)11;2*1-5(2)3-4-6;1-2;1-2(3)4;;/h1-6H2,(H,11,12)(H,13,14);3-6H2,1-2H3,(H,10,11);2*6H,3-4H2,1-2H3;1-2H3;4H2,1H3;2*1H
InChIKeyACVZURUGIPPRPU-UHFFFAOYSA-N
XLogP-3.73
TPSA249.04 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.54
LogP ≤ 5-3.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen?
The IUPAC name of 4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen (CID 157074886) is 4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen.
What is the SMILES notation for 4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen?
The canonical SMILES for 4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen is CB(P)I.CC.CN(C)CCOC(=O)CCC(=O)[O-].C[NH+](C)CCO.C[NH+](C)CCO.O=C([O-])CCC(=O)OCCOC(=O)CCC(=O)O.[H][H].[H][H].
What is the InChIKey of 4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen?
The InChIKey is ACVZURUGIPPRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O8.C8H15NO4.2C4H11NO.C2H6.CH5BIP.2H2/c11-7(12)1-3-9(15)17-5-6-18-10(16)4-2-8(13)14;1-9(2)5-6-13-8(12)4-3-7(10)11;2*1-5(2)3-4-6;1-2;1-2(3)4;;/h1-6H2,(H,11,12)(H,13,14);3-6H2,1-2H3,(H,10,11);2*6H,3-4H2,1-2H3;1-2H3;4H2,1H3;2*1H.
What are the key properties of 4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen?
4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen has a molecular weight of 849.54 g/mol, XLogP of -3.73, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-carboxypropanoyloxy)ethoxy]-4-oxobutanoate;4-[2-(dimethylamino)ethoxy]-4-oxobutanoate;ethane;bis(2-hydroxyethyl(dimethyl)azanium);[iodo(methyl)boranyl]phosphane;molecular hydrogen is sourced from PubChem (CID 157074886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).