1-aminoethyl (E)-2-methylhex-2-enoate

C9H17NO2 — CID 19387463

IUPAC1-aminoethyl (E)-2-methylhex-2-enoate
SMILESCCC/C=C(\C)C(=O)OC(C)N
InChIInChI=1S/C9H17NO2/c1-4-5-6-7(2)9(11)12-8(3)10/h6,8H,4-5,10H2,1-3H3/b7-6+
InChIKeyISKWDXXKUOBNTH-VOTSOKGWSA-N
MW171.24 g/mol
LogP1.58
Rot. Bonds4

About 1-aminoethyl (E)-2-methylhex-2-enoate

1-aminoethyl (E)-2-methylhex-2-enoate (PubChem CID 19387463) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-aminoethyl (E)-2-methylhex-2-enoate.

Molecular Properties

Compound Name1-aminoethyl (E)-2-methylhex-2-enoate
PubChem CID19387463
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-aminoethyl (E)-2-methylhex-2-enoate
SMILESCCC/C=C(\C)C(=O)OC(C)N
InChIInChI=1S/C9H17NO2/c1-4-5-6-7(2)9(11)12-8(3)10/h6,8H,4-5,10H2,1-3H3/b7-6+
InChIKeyISKWDXXKUOBNTH-VOTSOKGWSA-N
XLogP1.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl (E)-2-methylhex-2-enoate?
The IUPAC name of 1-aminoethyl (E)-2-methylhex-2-enoate (CID 19387463) is 1-aminoethyl (E)-2-methylhex-2-enoate.
What is the SMILES notation for 1-aminoethyl (E)-2-methylhex-2-enoate?
The canonical SMILES for 1-aminoethyl (E)-2-methylhex-2-enoate is CCC/C=C(\C)C(=O)OC(C)N.
What is the InChIKey of 1-aminoethyl (E)-2-methylhex-2-enoate?
The InChIKey is ISKWDXXKUOBNTH-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-6-7(2)9(11)12-8(3)10/h6,8H,4-5,10H2,1-3H3/b7-6+.
What are the key properties of 1-aminoethyl (E)-2-methylhex-2-enoate?
1-aminoethyl (E)-2-methylhex-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl (E)-2-methylhex-2-enoate is sourced from PubChem (CID 19387463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).