2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide

C21H40N2O3 — CID 87274063

IUPAC2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide
SMILESC=C(CCCCC)C(=O)OCCN.C=CC(=O)NCCCCCCCC
InChIInChI=1S/C11H21NO.C10H19NO2/c1-3-5-6-7-8-9-10-12-11(13)4-2;1-3-4-5-6-9(2)10(12)13-8-7-11/h4H,2-3,5-10H2,1H3,(H,12,13);2-8,11H2,1H3
InChIKeyGTLGJQLKLNYQRI-UHFFFAOYSA-N
MW368.56 g/mol
LogP4.27
Rot. Bonds15

About 2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide

2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide (PubChem CID 87274063) has the molecular formula C21H40N2O3 and a molecular weight of 368.56 g/mol. Its IUPAC name is 2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide.

Molecular Properties

Compound Name2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide
PubChem CID87274063
Molecular FormulaC21H40N2O3
Molecular Weight368.56 g/mol
Exact Mass368.30
IUPAC Name2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide
SMILESC=C(CCCCC)C(=O)OCCN.C=CC(=O)NCCCCCCCC
InChIInChI=1S/C11H21NO.C10H19NO2/c1-3-5-6-7-8-9-10-12-11(13)4-2;1-3-4-5-6-9(2)10(12)13-8-7-11/h4H,2-3,5-10H2,1H3,(H,12,13);2-8,11H2,1H3
InChIKeyGTLGJQLKLNYQRI-UHFFFAOYSA-N
XLogP4.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide?
The IUPAC name of 2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide (CID 87274063) is 2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide.
What is the SMILES notation for 2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide?
The canonical SMILES for 2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide is C=C(CCCCC)C(=O)OCCN.C=CC(=O)NCCCCCCCC.
What is the InChIKey of 2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide?
The InChIKey is GTLGJQLKLNYQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO.C10H19NO2/c1-3-5-6-7-8-9-10-12-11(13)4-2;1-3-4-5-6-9(2)10(12)13-8-7-11/h4H,2-3,5-10H2,1H3,(H,12,13);2-8,11H2,1H3.
What are the key properties of 2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide?
2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide has a molecular weight of 368.56 g/mol, XLogP of 4.27, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2-methylideneheptanoate;N-octylprop-2-enamide is sourced from PubChem (CID 87274063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).