N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate

C27H47N3O5 — CID 158673741

IUPACN'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate
SMILESC.CNC(=O)C(=O)NC/C=C(\C)CCC=C(C)C.COC(=O)C(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H22N2O2.C13H21NO3.CH4/c1-10(2)6-5-7-11(3)8-9-15-13(17)12(16)14-4;1-10(2)6-5-7-11(3)8-9-14-12(15)13(16)17-4;/h6,8H,5,7,9H2,1-4H3,(H,14,16)(H,15,17);6,8H,5,7,9H2,1-4H3,(H,14,15);1H4/b2*11-8+;
InChIKeyIEGJXOUBESRYQI-VEAPMNRTSA-N
MW493.69 g/mol
LogP4.15
Rot. Bonds10

About N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate

N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate (PubChem CID 158673741) has the molecular formula C27H47N3O5 and a molecular weight of 493.69 g/mol. Its IUPAC name is N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate.

Molecular Properties

Compound NameN'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate
PubChem CID158673741
Molecular FormulaC27H47N3O5
Molecular Weight493.69 g/mol
Exact Mass493.35
IUPAC NameN'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate
SMILESC.CNC(=O)C(=O)NC/C=C(\C)CCC=C(C)C.COC(=O)C(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H22N2O2.C13H21NO3.CH4/c1-10(2)6-5-7-11(3)8-9-15-13(17)12(16)14-4;1-10(2)6-5-7-11(3)8-9-14-12(15)13(16)17-4;/h6,8H,5,7,9H2,1-4H3,(H,14,16)(H,15,17);6,8H,5,7,9H2,1-4H3,(H,14,15);1H4/b2*11-8+;
InChIKeyIEGJXOUBESRYQI-VEAPMNRTSA-N
XLogP4.15
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(2E)-3,7-dimethylocta-2,6-dienyl]oxamide
CID 59266741
methyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 10656136
N-[(2Z)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 14993064
N,N'-bis(3,7-dimethylocta-2,6-dienyl)but-2-enediamide
CID 71441350
(2Z)-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethylocta-2,6-dienamide
CID 59793401
3-dimethoxyphosphoryl-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]propanamide
CID 10362671
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-oxopentanamide
CID 118119915
N-[(2E)-3,7-dimethylocta-2,6-dienyl]butanamide
CID 59793391
dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate
CID 11308667
(E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]but-2-enamide
CID 11521413
prop-2-ynyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 58895243
7,11-dimethyl-3-oxododeca-6,10-dienoic acid
CID 71333058

Frequently Asked Questions

What is the IUPAC name of N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate?
The IUPAC name of N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate (CID 158673741) is N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate.
What is the SMILES notation for N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate?
The canonical SMILES for N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate is C.CNC(=O)C(=O)NC/C=C(\C)CCC=C(C)C.COC(=O)C(=O)NC/C=C(\C)CCC=C(C)C.
What is the InChIKey of N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate?
The InChIKey is IEGJXOUBESRYQI-VEAPMNRTSA-N. The full InChI is InChI=1S/C13H22N2O2.C13H21NO3.CH4/c1-10(2)6-5-7-11(3)8-9-15-13(17)12(16)14-4;1-10(2)6-5-7-11(3)8-9-14-12(15)13(16)17-4;/h6,8H,5,7,9H2,1-4H3,(H,14,16)(H,15,17);6,8H,5,7,9H2,1-4H3,(H,14,15);1H4/b2*11-8+;.
What are the key properties of N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate?
N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate has a molecular weight of 493.69 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N-methyloxamide;methane;methyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate is sourced from PubChem (CID 158673741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).