N-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid

C15H28BNO5 — CID 22088316

IUPACN-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid
SMILESCB(O)NCC(=O)OCCCC/C=C/CCCCOC(C)=O
InChIInChI=1S/C15H28BNO5/c1-14(18)21-11-9-7-5-3-4-6-8-10-12-22-15(19)13-17-16(2)20/h3-4,17,20H,5-13H2,1-2H3/b4-3+
InChIKeyDTPUARRYYBJXSL-ONEGZZNKSA-N
MW313.20 g/mol
LogP1.69
Rot. Bonds13

About N-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid

N-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid (PubChem CID 22088316) has the molecular formula C15H28BNO5 and a molecular weight of 313.20 g/mol. Its IUPAC name is N-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid
PubChem CID22088316
Molecular FormulaC15H28BNO5
Molecular Weight313.20 g/mol
Exact Mass313.21
IUPAC NameN-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid
SMILESCB(O)NCC(=O)OCCCC/C=C/CCCCOC(C)=O
InChIInChI=1S/C15H28BNO5/c1-14(18)21-11-9-7-5-3-4-6-8-10-12-22-15(19)13-17-16(2)20/h3-4,17,20H,5-13H2,1-2H3/b4-3+
InChIKeyDTPUARRYYBJXSL-ONEGZZNKSA-N
XLogP1.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

16-acetyloxyhexadeca-4,12-dienyl acetate
CID 54570942
[(4E,12E)-16-acetyloxyhexadeca-4,12-dienyl] acetate
CID 23331437
20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
[(Z)-dec-5-enyl] acetate
CID 5363513
methyl (5Z,8Z,11Z,14Z)-20-acetyloxyicosa-5,8,11,14-tetraenoate
CID 53253746
[(Z)-tridec-8-enyl] acetate
CID 10014538
hexadec-8-enyl acetate
CID 538136
octadec-8-enyl acetate
CID 538134
[(Z)-tridec-10-enyl] acetate
CID 13086957
[(Z)-octadec-13-enyl] acetate
CID 5363293
[(Z)-8-chlorooct-5-enyl] acetate
CID 163204813

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid?
The IUPAC name of N-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid (CID 22088316) is N-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid.
What is the SMILES notation for N-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid?
The canonical SMILES for N-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid is CB(O)NCC(=O)OCCCC/C=C/CCCCOC(C)=O.
What is the InChIKey of N-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid?
The InChIKey is DTPUARRYYBJXSL-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H28BNO5/c1-14(18)21-11-9-7-5-3-4-6-8-10-12-22-15(19)13-17-16(2)20/h3-4,17,20H,5-13H2,1-2H3/b4-3+.
What are the key properties of N-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid?
N-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid has a molecular weight of 313.20 g/mol, XLogP of 1.69, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-10-acetyloxydec-5-enoxy]-2-oxoethyl]-methylboronamidic acid is sourced from PubChem (CID 22088316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).