7-(tert-butylamino)-2-methylideneheptanoic acid

C12H23NO2 — CID 19032226

IUPAC7-(tert-butylamino)-2-methylideneheptanoic acid
SMILESC=C(CCCCCNC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-10(11(14)15)8-6-5-7-9-13-12(2,3)4/h13H,1,5-9H2,2-4H3,(H,14,15)
InChIKeyQECWBHTYQCYGSS-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.58
Rot. Bonds7

About 7-(tert-butylamino)-2-methylideneheptanoic acid

7-(tert-butylamino)-2-methylideneheptanoic acid (PubChem CID 19032226) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 7-(tert-butylamino)-2-methylideneheptanoic acid.

Molecular Properties

Compound Name7-(tert-butylamino)-2-methylideneheptanoic acid
PubChem CID19032226
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name7-(tert-butylamino)-2-methylideneheptanoic acid
SMILESC=C(CCCCCNC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-10(11(14)15)8-6-5-7-9-13-12(2,3)4/h13H,1,5-9H2,2-4H3,(H,14,15)
InChIKeyQECWBHTYQCYGSS-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.58
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-(tert-butylamino)-2-methylideneheptanoic acid?
The IUPAC name of 7-(tert-butylamino)-2-methylideneheptanoic acid (CID 19032226) is 7-(tert-butylamino)-2-methylideneheptanoic acid.
What is the SMILES notation for 7-(tert-butylamino)-2-methylideneheptanoic acid?
The canonical SMILES for 7-(tert-butylamino)-2-methylideneheptanoic acid is C=C(CCCCCNC(C)(C)C)C(=O)O.
What is the InChIKey of 7-(tert-butylamino)-2-methylideneheptanoic acid?
The InChIKey is QECWBHTYQCYGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(11(14)15)8-6-5-7-9-13-12(2,3)4/h13H,1,5-9H2,2-4H3,(H,14,15).
What are the key properties of 7-(tert-butylamino)-2-methylideneheptanoic acid?
7-(tert-butylamino)-2-methylideneheptanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(tert-butylamino)-2-methylideneheptanoic acid is sourced from PubChem (CID 19032226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).