2-aminoethyl 5-amino-2-methylhex-2-enoate

C9H18N2O2 — CID 91328863

IUPAC2-aminoethyl 5-amino-2-methylhex-2-enoate
SMILESCC(=CCC(C)N)C(=O)OCCN
InChIInChI=1S/C9H18N2O2/c1-7(3-4-8(2)11)9(12)13-6-5-10/h3,8H,4-6,10-11H2,1-2H3
InChIKeyZWLDPGRVEPLIST-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.17
Rot. Bonds5

About 2-aminoethyl 5-amino-2-methylhex-2-enoate

2-aminoethyl 5-amino-2-methylhex-2-enoate (PubChem CID 91328863) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-aminoethyl 5-amino-2-methylhex-2-enoate.

Molecular Properties

Compound Name2-aminoethyl 5-amino-2-methylhex-2-enoate
PubChem CID91328863
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name2-aminoethyl 5-amino-2-methylhex-2-enoate
SMILESCC(=CCC(C)N)C(=O)OCCN
InChIInChI=1S/C9H18N2O2/c1-7(3-4-8(2)11)9(12)13-6-5-10/h3,8H,4-6,10-11H2,1-2H3
InChIKeyZWLDPGRVEPLIST-UHFFFAOYSA-N
XLogP0.17
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 5-amino-2-methylhex-2-enoate?
The IUPAC name of 2-aminoethyl 5-amino-2-methylhex-2-enoate (CID 91328863) is 2-aminoethyl 5-amino-2-methylhex-2-enoate.
What is the SMILES notation for 2-aminoethyl 5-amino-2-methylhex-2-enoate?
The canonical SMILES for 2-aminoethyl 5-amino-2-methylhex-2-enoate is CC(=CCC(C)N)C(=O)OCCN.
What is the InChIKey of 2-aminoethyl 5-amino-2-methylhex-2-enoate?
The InChIKey is ZWLDPGRVEPLIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-7(3-4-8(2)11)9(12)13-6-5-10/h3,8H,4-6,10-11H2,1-2H3.
What are the key properties of 2-aminoethyl 5-amino-2-methylhex-2-enoate?
2-aminoethyl 5-amino-2-methylhex-2-enoate has a molecular weight of 186.25 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 5-amino-2-methylhex-2-enoate is sourced from PubChem (CID 91328863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).