ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate

C18H32N2O5 — CID 91725590

IUPACethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate
SMILESC=CCOC(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)OCC
InChIInChI=1S/C18H32N2O5/c1-5-9-11-14(20-18(23)25-13-7-3)16(21)19-15(12-10-6-2)17(22)24-8-4/h7,14-15H,3,5-6,8-13H2,1-2,4H3,(H,19,21)(H,20,23)
InChIKeyNEKIHFMSLKTBEQ-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.70
Rot. Bonds13

About ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate

ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate (PubChem CID 91725590) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate.

Molecular Properties

Compound Nameethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate
PubChem CID91725590
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Nameethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate
SMILESC=CCOC(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)OCC
InChIInChI=1S/C18H32N2O5/c1-5-9-11-14(20-18(23)25-13-7-3)16(21)19-15(12-10-6-2)17(22)24-8-4/h7,14-15H,3,5-6,8-13H2,1-2,4H3,(H,19,21)(H,20,23)
InChIKeyNEKIHFMSLKTBEQ-UHFFFAOYSA-N
XLogP2.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate?
The IUPAC name of ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate (CID 91725590) is ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate.
What is the SMILES notation for ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate?
The canonical SMILES for ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate is C=CCOC(=O)NC(CCCC)C(=O)NC(CCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate?
The InChIKey is NEKIHFMSLKTBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-5-9-11-14(20-18(23)25-13-7-3)16(21)19-15(12-10-6-2)17(22)24-8-4/h7,14-15H,3,5-6,8-13H2,1-2,4H3,(H,19,21)(H,20,23).
What are the key properties of ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate?
ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate has a molecular weight of 356.46 g/mol, XLogP of 2.70, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(prop-2-enoxycarbonylamino)hexanoylamino]hexanoate is sourced from PubChem (CID 91725590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).