bis(1-aminoethyl) pentanedioate

C9H18N2O4 — CID 155104048

IUPACbis(1-aminoethyl) pentanedioate
SMILESCC(N)OC(=O)CCCC(=O)OC(C)N
InChIInChI=1S/C9H18N2O4/c1-6(10)14-8(12)4-3-5-9(13)15-7(2)11/h6-7H,3-5,10-11H2,1-2H3
InChIKeyVQHDGUJEYSDMLS-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.15
Rot. Bonds6

About bis(1-aminoethyl) pentanedioate

bis(1-aminoethyl) pentanedioate (PubChem CID 155104048) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is bis(1-aminoethyl) pentanedioate.

Molecular Properties

Compound Namebis(1-aminoethyl) pentanedioate
PubChem CID155104048
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Namebis(1-aminoethyl) pentanedioate
SMILESCC(N)OC(=O)CCCC(=O)OC(C)N
InChIInChI=1S/C9H18N2O4/c1-6(10)14-8(12)4-3-5-9(13)15-7(2)11/h6-7H,3-5,10-11H2,1-2H3
InChIKeyVQHDGUJEYSDMLS-UHFFFAOYSA-N
XLogP-0.15
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-aminoethyl decanoate
CID 87547112
1-aminoethyl dodecanoate;N-methylmethanamine oxide
CID 87346333
1-aminoethyl 6-methyl-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-oxoheptanoate;ethane
CID 143519615
bis(1-oxo-1-propan-2-yloxypropan-2-yl) pentanedioate
CID 162038797
bis(4-methylpentan-2-yl) pentanedioate
CID 87115694
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
(1-amino-2-hydroxypropyl) decanoate
CID 154318837
5-O-(3-methylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708276
5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
CID 91718042
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
propan-2-yl 4-sulfanylbutanoate
CID 57187047
bis(3-oxobutan-2-yl) decanedioate
CID 91738909

Frequently Asked Questions

What is the IUPAC name of bis(1-aminoethyl) pentanedioate?
The IUPAC name of bis(1-aminoethyl) pentanedioate (CID 155104048) is bis(1-aminoethyl) pentanedioate.
What is the SMILES notation for bis(1-aminoethyl) pentanedioate?
The canonical SMILES for bis(1-aminoethyl) pentanedioate is CC(N)OC(=O)CCCC(=O)OC(C)N.
What is the InChIKey of bis(1-aminoethyl) pentanedioate?
The InChIKey is VQHDGUJEYSDMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-6(10)14-8(12)4-3-5-9(13)15-7(2)11/h6-7H,3-5,10-11H2,1-2H3.
What are the key properties of bis(1-aminoethyl) pentanedioate?
bis(1-aminoethyl) pentanedioate has a molecular weight of 218.25 g/mol, XLogP of -0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-aminoethyl) pentanedioate is sourced from PubChem (CID 155104048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).