3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate

C11H18N2O4 — CID 141001052

IUPAC3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OCCCOC(=O)C=C(C)N
InChIInChI=1S/C11H18N2O4/c1-8(12)6-10(14)16-4-3-5-17-11(15)7-9(2)13/h6-7H,3-5,12-13H2,1-2H3
InChIKeyLOOOUNNPKINYJA-UHFFFAOYSA-N
MW242.28 g/mol
LogP0.19
Rot. Bonds6

About 3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate

3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate (PubChem CID 141001052) has the molecular formula C11H18N2O4 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate.

Molecular Properties

Compound Name3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate
PubChem CID141001052
Molecular FormulaC11H18N2O4
Molecular Weight242.28 g/mol
Exact Mass242.13
IUPAC Name3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate
SMILESCC(N)=CC(=O)OCCCOC(=O)C=C(C)N
InChIInChI=1S/C11H18N2O4/c1-8(12)6-10(14)16-4-3-5-17-11(15)7-9(2)13/h6-7H,3-5,12-13H2,1-2H3
InChIKeyLOOOUNNPKINYJA-UHFFFAOYSA-N
XLogP0.19
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443
decyl (Z)-3-aminobut-2-enoate
CID 86741101
2-heptoxyethyl 3-aminobut-2-enoate
CID 71409461
3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate
CID 70026671
[3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate
CID 87744748
3-(1,3-dioxoisoindol-2-yl)propyl 3-aminobut-2-enoate
CID 70418565
2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate
CID 19107499
butyl 3-hydroxybut-2-enoate
CID 86173564
(2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate
CID 23256018
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
(2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate
CID 71334401
dodecyl (Z)-3-hydroxybut-2-enoate
CID 102460979

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate?
The IUPAC name of 3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate (CID 141001052) is 3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate.
What is the SMILES notation for 3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate?
The canonical SMILES for 3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate is CC(N)=CC(=O)OCCCOC(=O)C=C(C)N.
What is the InChIKey of 3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate?
The InChIKey is LOOOUNNPKINYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-8(12)6-10(14)16-4-3-5-17-11(15)7-9(2)13/h6-7H,3-5,12-13H2,1-2H3.
What are the key properties of 3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate?
3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate has a molecular weight of 242.28 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate is sourced from PubChem (CID 141001052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).