ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate

C31H56N2O8 — CID 163892701

IUPACethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate
SMILESC=CCCCCCOCC(=O)OCC.CCOC(=O)COCCCCCCC/C=C\CCCCNC(=O)C(=O)NC
InChIInChI=1S/C20H36N2O5.C11H20O3/c1-3-27-18(23)17-26-16-14-12-10-8-6-4-5-7-9-11-13-15-22-20(25)19(24)21-2;1-3-5-6-7-8-9-13-10-11(12)14-4-2/h5,7H,3-4,6,8-17H2,1-2H3,(H,21,24)(H,22,25);3H,1,4-10H2,2H3/b7-5-;
InChIKeyQCXIUHZOMXUTJW-YJOCEBFMSA-N
MW584.80 g/mol
LogP4.81
Rot. Bonds25

About ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate

ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate (PubChem CID 163892701) has the molecular formula C31H56N2O8 and a molecular weight of 584.80 g/mol. Its IUPAC name is ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate.

Molecular Properties

Compound Nameethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate
PubChem CID163892701
Molecular FormulaC31H56N2O8
Molecular Weight584.80 g/mol
Exact Mass584.40
IUPAC Nameethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate
SMILESC=CCCCCCOCC(=O)OCC.CCOC(=O)COCCCCCCC/C=C\CCCCNC(=O)C(=O)NC
InChIInChI=1S/C20H36N2O5.C11H20O3/c1-3-27-18(23)17-26-16-14-12-10-8-6-4-5-7-9-11-13-15-22-20(25)19(24)21-2;1-3-5-6-7-8-9-13-10-11(12)14-4-2/h5,7H,3-4,6,8-17H2,1-2H3,(H,21,24)(H,22,25);3H,1,4-10H2,2H3/b7-5-;
InChIKeyQCXIUHZOMXUTJW-YJOCEBFMSA-N
XLogP4.81
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.80
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate with MolForge

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Related Compounds

ethyl 2-hept-6-enoxyacetate
CID 131980625
lithium;ethyl 2-diazoacetate;ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-16-(methylamino)-15,16-dioxohexadec-8-enoxy]acetate;hept-6-en-1-ol;2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetic acid;hydroxide
CID 163535383
N'-[(Z)-13-[[hydroxy(oxido)amino]methoxy]tridec-5-enyl]-N-methyloxamide
CID 163891057
N'-[(Z)-13-(2-anilino-2-oxoethoxy)tridec-5-enyl]-N-methyloxamide
CID 126483519
N-methyl-N'-(16-oxoheptadec-5-enyl)oxamide
CID 91456629
ethyl 2-[(2-hex-5-enoxy-2-oxoethyl)amino]-2-oxoacetate
CID 86683904
ethyl 2-(hex-5-enylamino)acetate
CID 10867857
(Z)-15-[[2-(methylamino)-2-oxoacetyl]amino]pentadec-10-ene-1-sulfonic acid
CID 118256706
ethyl 3-oxodec-9-enoate
CID 10036105
ethyl 3-pent-4-enoxypropanoate
CID 79113239
ethane;ethyl 2-(13-aminotridecoxy)acetate
CID 144962312
ethyl (2Z)-deca-2,9-dienoate
CID 141142906

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate?
The IUPAC name of ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate (CID 163892701) is ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate.
What is the SMILES notation for ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate?
The canonical SMILES for ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate is C=CCCCCCOCC(=O)OCC.CCOC(=O)COCCCCCCC/C=C\CCCCNC(=O)C(=O)NC.
What is the InChIKey of ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate?
The InChIKey is QCXIUHZOMXUTJW-YJOCEBFMSA-N. The full InChI is InChI=1S/C20H36N2O5.C11H20O3/c1-3-27-18(23)17-26-16-14-12-10-8-6-4-5-7-9-11-13-15-22-20(25)19(24)21-2;1-3-5-6-7-8-9-13-10-11(12)14-4-2/h5,7H,3-4,6,8-17H2,1-2H3,(H,21,24)(H,22,25);3H,1,4-10H2,2H3/b7-5-;.
What are the key properties of ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate?
ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate has a molecular weight of 584.80 g/mol, XLogP of 4.81, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate is sourced from PubChem (CID 163892701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).