2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate

C15H26N2O4 — CID 154824824

IUPAC2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate
SMILESCOCCOC(=O)CCC(C)(C#N)CCC(=O)NC(C)C
InChIInChI=1S/C15H26N2O4/c1-12(2)17-13(18)5-7-15(3,11-16)8-6-14(19)21-10-9-20-4/h12H,5-10H2,1-4H3,(H,17,18)
InChIKeySWGYSMYICQRZDO-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.79
Rot. Bonds10

About 2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate

2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate (PubChem CID 154824824) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate
PubChem CID154824824
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate
SMILESCOCCOC(=O)CCC(C)(C#N)CCC(=O)NC(C)C
InChIInChI=1S/C15H26N2O4/c1-12(2)17-13(18)5-7-15(3,11-16)8-6-14(19)21-10-9-20-4/h12H,5-10H2,1-4H3,(H,17,18)
InChIKeySWGYSMYICQRZDO-UHFFFAOYSA-N
XLogP1.79
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 58409057
5-(2-methoxyethoxy)-2,2-dimethyl-5-oxopentanoic acid
CID 135339214
1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate
CID 176775681
2-[2-(2-methoxyethoxy)ethoxy]ethyl 6-amino-4,4-dimethylhexanoate
CID 104562890
3-[2-(3,3-dimethylbutoxy)ethoxy]-N-propan-2-ylpropanamide
CID 155795090
3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate
CID 118257808
2-methoxyethyl 4-(methylamino)-4-oxobutanoate
CID 159443764
2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate
CID 139223532
2-[2-methoxyethyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]acetic acid
CID 62626971
butyl 4-cyano-4-methylpentanoate
CID 123643608
N-(2-methoxyethyl)-3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanamide
CID 113410009
bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate
CID 89086785

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate?
The IUPAC name of 2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate (CID 154824824) is 2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate.
What is the SMILES notation for 2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate?
The canonical SMILES for 2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate is COCCOC(=O)CCC(C)(C#N)CCC(=O)NC(C)C.
What is the InChIKey of 2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate?
The InChIKey is SWGYSMYICQRZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-12(2)17-13(18)5-7-15(3,11-16)8-6-14(19)21-10-9-20-4/h12H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate?
2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate has a molecular weight of 298.38 g/mol, XLogP of 1.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate is sourced from PubChem (CID 154824824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).