7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid

C13H21NO4 — CID 87129348

IUPAC7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid
SMILESC=COCCCCCC(C)(NC(=O)C=C)C(=O)O
InChIInChI=1S/C13H21NO4/c1-4-11(15)14-13(3,12(16)17)9-7-6-8-10-18-5-2/h4-5H,1-2,6-10H2,3H3,(H,14,15)(H,16,17)
InChIKeyJLMYEXDQLURMDF-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.85
Rot. Bonds10

About 7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid

7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid (PubChem CID 87129348) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid.

Molecular Properties

Compound Name7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid
PubChem CID87129348
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid
SMILESC=COCCCCCC(C)(NC(=O)C=C)C(=O)O
InChIInChI=1S/C13H21NO4/c1-4-11(15)14-13(3,12(16)17)9-7-6-8-10-18-5-2/h4-5H,1-2,6-10H2,3H3,(H,14,15)(H,16,17)
InChIKeyJLMYEXDQLURMDF-UHFFFAOYSA-N
XLogP1.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid?
The IUPAC name of 7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid (CID 87129348) is 7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid.
What is the SMILES notation for 7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid?
The canonical SMILES for 7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid is C=COCCCCCC(C)(NC(=O)C=C)C(=O)O.
What is the InChIKey of 7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid?
The InChIKey is JLMYEXDQLURMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-11(15)14-13(3,12(16)17)9-7-6-8-10-18-5-2/h4-5H,1-2,6-10H2,3H3,(H,14,15)(H,16,17).
What are the key properties of 7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid?
7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid has a molecular weight of 255.31 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenoxy-2-methyl-2-(prop-2-enoylamino)heptanoic acid is sourced from PubChem (CID 87129348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).