bis(1-aminobutyl) (E)-but-2-enedioate

C12H22N2O4 — CID 87656163

IUPACbis(1-aminobutyl) (E)-but-2-enedioate
SMILESCCCC(N)OC(=O)/C=C/C(=O)OC(N)CCC
InChIInChI=1S/C12H22N2O4/c1-3-5-9(13)17-11(15)7-8-12(16)18-10(14)6-4-2/h7-10H,3-6,13-14H2,1-2H3/b8-7+
InChIKeyGJBOAFJPGOPLSA-BQYQJAHWSA-N
MW258.32 g/mol
LogP0.80
Rot. Bonds8

About bis(1-aminobutyl) (E)-but-2-enedioate

bis(1-aminobutyl) (E)-but-2-enedioate (PubChem CID 87656163) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is bis(1-aminobutyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(1-aminobutyl) (E)-but-2-enedioate
PubChem CID87656163
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namebis(1-aminobutyl) (E)-but-2-enedioate
SMILESCCCC(N)OC(=O)/C=C/C(=O)OC(N)CCC
InChIInChI=1S/C12H22N2O4/c1-3-5-9(13)17-11(15)7-8-12(16)18-10(14)6-4-2/h7-10H,3-6,13-14H2,1-2H3/b8-7+
InChIKeyGJBOAFJPGOPLSA-BQYQJAHWSA-N
XLogP0.80
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-aminobutyl acetate
CID 22643639
1-aminododecyl (Z)-4-(dodecylamino)-4-oxobut-2-enoate
CID 87987439
dioctan-4-yl (E)-but-2-enedioate
CID 91734309
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
bis(1-silylpropyl) (E)-but-2-enedioate
CID 173179150
(E)-4-(1,6-diaminohexoxy)-4-oxobut-2-enoic acid
CID 139651024
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
[(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate
CID 98475365
4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91721924
bis(3-hydroxyhexyl) but-2-enedioate
CID 173404928
1-aminopropyl prop-2-enoate;butane
CID 87190109
1-O-nonyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91735998

Frequently Asked Questions

What is the IUPAC name of bis(1-aminobutyl) (E)-but-2-enedioate?
The IUPAC name of bis(1-aminobutyl) (E)-but-2-enedioate (CID 87656163) is bis(1-aminobutyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(1-aminobutyl) (E)-but-2-enedioate?
The canonical SMILES for bis(1-aminobutyl) (E)-but-2-enedioate is CCCC(N)OC(=O)/C=C/C(=O)OC(N)CCC.
What is the InChIKey of bis(1-aminobutyl) (E)-but-2-enedioate?
The InChIKey is GJBOAFJPGOPLSA-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-5-9(13)17-11(15)7-8-12(16)18-10(14)6-4-2/h7-10H,3-6,13-14H2,1-2H3/b8-7+.
What are the key properties of bis(1-aminobutyl) (E)-but-2-enedioate?
bis(1-aminobutyl) (E)-but-2-enedioate has a molecular weight of 258.32 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-aminobutyl) (E)-but-2-enedioate is sourced from PubChem (CID 87656163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).