deuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid

C17H28BNO10 — CID 165013000

IUPACdeuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid
SMILESCOC(=O)C(=O)CCCCCC(=O)O.O=C(O)CCCCCC(=O)C(=O)O.[H]/N=B/[2H]
InChIInChI=1S/C9H14O5.C8H12O5.BH2N/c1-14-9(13)7(10)5-3-2-4-6-8(11)12;9-6(8(12)13)4-2-1-3-5-7(10)11;1-2/h2-6H2,1H3,(H,11,12);1-5H2,(H,10,11)(H,12,13);1-2H/i;;1D
InChIKeyJZGBDILPEHCTOL-PRQZKWGPSA-N
MW418.23 g/mol
LogP1.09
Rot. Bonds14

About deuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid

deuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid (PubChem CID 165013000) has the molecular formula C17H28BNO10 and a molecular weight of 418.23 g/mol. Its IUPAC name is deuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid.

Molecular Properties

Compound Namedeuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid
PubChem CID165013000
Molecular FormulaC17H28BNO10
Molecular Weight418.23 g/mol
Exact Mass418.19
IUPAC Namedeuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid
SMILESCOC(=O)C(=O)CCCCCC(=O)O.O=C(O)CCCCCC(=O)C(=O)O.[H]/N=B/[2H]
InChIInChI=1S/C9H14O5.C8H12O5.BH2N/c1-14-9(13)7(10)5-3-2-4-6-8(11)12;9-6(8(12)13)4-2-1-3-5-7(10)11;1-2/h2-6H2,1H3,(H,11,12);1-5H2,(H,10,11)(H,12,13);1-2H/i;;1D
InChIKeyJZGBDILPEHCTOL-PRQZKWGPSA-N
XLogP1.09
TPSA196.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-oxononadecanedioic acid
CID 19882771
2-oxotridecanedioic acid
CID 57104850
methyl 7-amino-2,7-dioxoheptanoate
CID 146281507
7-methoxy-2-oxoheptanoic acid
CID 91618473
methyl 2-oxononadec-10-ynoate
CID 10639602
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
methyl 2-oxoundec-10-enoate
CID 163362437
methyl 8-[amino(sulfanyloxy)amino]-2,8-dioxooctanoate
CID 146281530
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
methanol;tridecanedioic acid
CID 175511493
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of deuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid?
The IUPAC name of deuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid (CID 165013000) is deuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid.
What is the SMILES notation for deuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid?
The canonical SMILES for deuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid is COC(=O)C(=O)CCCCCC(=O)O.O=C(O)CCCCCC(=O)C(=O)O.[H]/N=B/[2H].
What is the InChIKey of deuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid?
The InChIKey is JZGBDILPEHCTOL-PRQZKWGPSA-N. The full InChI is InChI=1S/C9H14O5.C8H12O5.BH2N/c1-14-9(13)7(10)5-3-2-4-6-8(11)12;9-6(8(12)13)4-2-1-3-5-7(10)11;1-2/h2-6H2,1H3,(H,11,12);1-5H2,(H,10,11)(H,12,13);1-2H/i;;1D.
What are the key properties of deuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid?
deuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid has a molecular weight of 418.23 g/mol, XLogP of 1.09, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(imino)borane;8-methoxy-7,8-dioxooctanoic acid;2-oxooctanedioic acid is sourced from PubChem (CID 165013000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).