7-(butylamino)-2-methylideneheptanoic acid

C12H23NO2 — CID 88729465

IUPAC7-(butylamino)-2-methylideneheptanoic acid
SMILESC=C(CCCCCNCCCC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-3-4-9-13-10-7-5-6-8-11(2)12(14)15/h13H,2-10H2,1H3,(H,14,15)
InChIKeyCEVMMSIKJLCNRV-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.58
Rot. Bonds10

About 7-(butylamino)-2-methylideneheptanoic acid

7-(butylamino)-2-methylideneheptanoic acid (PubChem CID 88729465) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 7-(butylamino)-2-methylideneheptanoic acid.

Molecular Properties

Compound Name7-(butylamino)-2-methylideneheptanoic acid
PubChem CID88729465
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name7-(butylamino)-2-methylideneheptanoic acid
SMILESC=C(CCCCCNCCCC)C(=O)O
InChIInChI=1S/C12H23NO2/c1-3-4-9-13-10-7-5-6-8-11(2)12(14)15/h13H,2-10H2,1H3,(H,14,15)
InChIKeyCEVMMSIKJLCNRV-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
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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Related Compounds

2-methylidene-6-(propylamino)hexanoic acid
CID 22266622
6-(ethylamino)-2-methylidenehexanoic acid
CID 22731125
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
2-methylidenehexanoic acid;zinc
CID 174824467
7-(methylamino)-2-methylideneheptanoic acid
CID 118649610
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
N-butylbutan-1-amine;decanedioic acid
CID 159923840
ethane;2-methylidenehexanoic acid
CID 162072915
2,11-dimethylidenedodecanedioic acid
CID 20542368
N-butylbutan-1-amine;octanoic acid
CID 53326963
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136

Frequently Asked Questions

What is the IUPAC name of 7-(butylamino)-2-methylideneheptanoic acid?
The IUPAC name of 7-(butylamino)-2-methylideneheptanoic acid (CID 88729465) is 7-(butylamino)-2-methylideneheptanoic acid.
What is the SMILES notation for 7-(butylamino)-2-methylideneheptanoic acid?
The canonical SMILES for 7-(butylamino)-2-methylideneheptanoic acid is C=C(CCCCCNCCCC)C(=O)O.
What is the InChIKey of 7-(butylamino)-2-methylideneheptanoic acid?
The InChIKey is CEVMMSIKJLCNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-4-9-13-10-7-5-6-8-11(2)12(14)15/h13H,2-10H2,1H3,(H,14,15).
What are the key properties of 7-(butylamino)-2-methylideneheptanoic acid?
7-(butylamino)-2-methylideneheptanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butylamino)-2-methylideneheptanoic acid is sourced from PubChem (CID 88729465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).