2-methylidene-7-(2-methylpropylamino)heptanoic acid

C12H23NO2 — CID 87135942

IUPAC2-methylidene-7-(2-methylpropylamino)heptanoic acid
SMILESC=C(CCCCCNCC(C)C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-10(2)9-13-8-6-4-5-7-11(3)12(14)15/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyWPYGPRKZLBPDIM-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.43
Rot. Bonds9

About 2-methylidene-7-(2-methylpropylamino)heptanoic acid

2-methylidene-7-(2-methylpropylamino)heptanoic acid (PubChem CID 87135942) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-methylidene-7-(2-methylpropylamino)heptanoic acid.

Molecular Properties

Compound Name2-methylidene-7-(2-methylpropylamino)heptanoic acid
PubChem CID87135942
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-methylidene-7-(2-methylpropylamino)heptanoic acid
SMILESC=C(CCCCCNCC(C)C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-10(2)9-13-8-6-4-5-7-11(3)12(14)15/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyWPYGPRKZLBPDIM-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.43
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 2-methylidene-7-(2-methylpropylamino)heptanoic acid?
The IUPAC name of 2-methylidene-7-(2-methylpropylamino)heptanoic acid (CID 87135942) is 2-methylidene-7-(2-methylpropylamino)heptanoic acid.
What is the SMILES notation for 2-methylidene-7-(2-methylpropylamino)heptanoic acid?
The canonical SMILES for 2-methylidene-7-(2-methylpropylamino)heptanoic acid is C=C(CCCCCNCC(C)C)C(=O)O.
What is the InChIKey of 2-methylidene-7-(2-methylpropylamino)heptanoic acid?
The InChIKey is WPYGPRKZLBPDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(2)9-13-8-6-4-5-7-11(3)12(14)15/h10,13H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-methylidene-7-(2-methylpropylamino)heptanoic acid?
2-methylidene-7-(2-methylpropylamino)heptanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-7-(2-methylpropylamino)heptanoic acid is sourced from PubChem (CID 87135942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).