2-aminoethyl 2,4-dimethylpent-2-enoate

C9H17NO2 — CID 174967056

IUPAC2-aminoethyl 2,4-dimethylpent-2-enoate
SMILESCC(=CC(C)C)C(=O)OCCN
InChIInChI=1S/C9H17NO2/c1-7(2)6-8(3)9(11)12-5-4-10/h6-7H,4-5,10H2,1-3H3
InChIKeyGRYUYRFJXRDYFJ-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.09
Rot. Bonds4

About 2-aminoethyl 2,4-dimethylpent-2-enoate

2-aminoethyl 2,4-dimethylpent-2-enoate (PubChem CID 174967056) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-aminoethyl 2,4-dimethylpent-2-enoate.

Molecular Properties

Compound Name2-aminoethyl 2,4-dimethylpent-2-enoate
PubChem CID174967056
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-aminoethyl 2,4-dimethylpent-2-enoate
SMILESCC(=CC(C)C)C(=O)OCCN
InChIInChI=1S/C9H17NO2/c1-7(2)6-8(3)9(11)12-5-4-10/h6-7H,4-5,10H2,1-3H3
InChIKeyGRYUYRFJXRDYFJ-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,4-dimethylpent-2-enoate?
The IUPAC name of 2-aminoethyl 2,4-dimethylpent-2-enoate (CID 174967056) is 2-aminoethyl 2,4-dimethylpent-2-enoate.
What is the SMILES notation for 2-aminoethyl 2,4-dimethylpent-2-enoate?
The canonical SMILES for 2-aminoethyl 2,4-dimethylpent-2-enoate is CC(=CC(C)C)C(=O)OCCN.
What is the InChIKey of 2-aminoethyl 2,4-dimethylpent-2-enoate?
The InChIKey is GRYUYRFJXRDYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-7(2)6-8(3)9(11)12-5-4-10/h6-7H,4-5,10H2,1-3H3.
What are the key properties of 2-aminoethyl 2,4-dimethylpent-2-enoate?
2-aminoethyl 2,4-dimethylpent-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2,4-dimethylpent-2-enoate is sourced from PubChem (CID 174967056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).