ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane

C17H38N2O3 — CID 142989236

IUPACethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane
SMILESC.C=C(C)C(=O)NC(CCCCN)C(=O)OCC.CC.CC
InChIInChI=1S/C12H22N2O3.2C2H6.CH4/c1-4-17-12(16)10(7-5-6-8-13)14-11(15)9(2)3;2*1-2;/h10H,2,4-8,13H2,1,3H3,(H,14,15);2*1-2H3;1H4
InChIKeyBQKMXGDVQIHTQR-UHFFFAOYSA-N
MW318.50 g/mol
LogP3.43
Rot. Bonds8

About ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane

ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane (PubChem CID 142989236) has the molecular formula C17H38N2O3 and a molecular weight of 318.50 g/mol. Its IUPAC name is ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane.

Molecular Properties

Compound Nameethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane
PubChem CID142989236
Molecular FormulaC17H38N2O3
Molecular Weight318.50 g/mol
Exact Mass318.29
IUPAC Nameethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane
SMILESC.C=C(C)C(=O)NC(CCCCN)C(=O)OCC.CC.CC
InChIInChI=1S/C12H22N2O3.2C2H6.CH4/c1-4-17-12(16)10(7-5-6-8-13)14-11(15)9(2)3;2*1-2;/h10H,2,4-8,13H2,1,3H3,(H,14,15);2*1-2H3;1H4
InChIKeyBQKMXGDVQIHTQR-UHFFFAOYSA-N
XLogP3.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 53.43
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 ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane?
The IUPAC name of ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane (CID 142989236) is ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane.
What is the SMILES notation for ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane?
The canonical SMILES for ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane is C.C=C(C)C(=O)NC(CCCCN)C(=O)OCC.CC.CC.
What is the InChIKey of ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane?
The InChIKey is BQKMXGDVQIHTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3.2C2H6.CH4/c1-4-17-12(16)10(7-5-6-8-13)14-11(15)9(2)3;2*1-2;/h10H,2,4-8,13H2,1,3H3,(H,14,15);2*1-2H3;1H4.
What are the key properties of ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane?
ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane has a molecular weight of 318.50 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 6-amino-2-(2-methylprop-2-enoylamino)hexanoate;methane is sourced from PubChem (CID 142989236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).