7-(2-methylprop-2-enoylamino)heptanoic acid

C11H19NO3 — CID 23079089

IUPAC7-(2-methylprop-2-enoylamino)heptanoic acid
SMILESC=C(C)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C11H19NO3/c1-9(2)11(15)12-8-6-4-3-5-7-10(13)14/h1,3-8H2,2H3,(H,12,15)(H,13,14)
InChIKeyABWWQZOJZKBHNQ-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.71
Rot. Bonds8

About 7-(2-methylprop-2-enoylamino)heptanoic acid

7-(2-methylprop-2-enoylamino)heptanoic acid (PubChem CID 23079089) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 7-(2-methylprop-2-enoylamino)heptanoic acid.

Molecular Properties

Compound Name7-(2-methylprop-2-enoylamino)heptanoic acid
PubChem CID23079089
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name7-(2-methylprop-2-enoylamino)heptanoic acid
SMILESC=C(C)C(=O)NCCCCCCC(=O)O
InChIInChI=1S/C11H19NO3/c1-9(2)11(15)12-8-6-4-3-5-7-10(13)14/h1,3-8H2,2H3,(H,12,15)(H,13,14)
InChIKeyABWWQZOJZKBHNQ-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(2-methylprop-2-enoylamino)heptanoic acid?
The IUPAC name of 7-(2-methylprop-2-enoylamino)heptanoic acid (CID 23079089) is 7-(2-methylprop-2-enoylamino)heptanoic acid.
What is the SMILES notation for 7-(2-methylprop-2-enoylamino)heptanoic acid?
The canonical SMILES for 7-(2-methylprop-2-enoylamino)heptanoic acid is C=C(C)C(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-(2-methylprop-2-enoylamino)heptanoic acid?
The InChIKey is ABWWQZOJZKBHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-9(2)11(15)12-8-6-4-3-5-7-10(13)14/h1,3-8H2,2H3,(H,12,15)(H,13,14).
What are the key properties of 7-(2-methylprop-2-enoylamino)heptanoic acid?
7-(2-methylprop-2-enoylamino)heptanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylprop-2-enoylamino)heptanoic acid is sourced from PubChem (CID 23079089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).