3-butyl-2-methylideneheptanamide

C12H23NO — CID 19017356

IUPAC3-butyl-2-methylideneheptanamide
SMILESC=C(C(N)=O)C(CCCC)CCCC
InChIInChI=1S/C12H23NO/c1-4-6-8-11(9-7-5-2)10(3)12(13)14/h11H,3-9H2,1-2H3,(H2,13,14)
InChIKeyFITRUXGZGYKGDA-UHFFFAOYSA-N
MW197.32 g/mol
LogP3.02
Rot. Bonds8

About 3-butyl-2-methylideneheptanamide

3-butyl-2-methylideneheptanamide (PubChem CID 19017356) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-butyl-2-methylideneheptanamide.

Molecular Properties

Compound Name3-butyl-2-methylideneheptanamide
PubChem CID19017356
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-butyl-2-methylideneheptanamide
SMILESC=C(C(N)=O)C(CCCC)CCCC
InChIInChI=1S/C12H23NO/c1-4-6-8-11(9-7-5-2)10(3)12(13)14/h11H,3-9H2,1-2H3,(H2,13,14)
InChIKeyFITRUXGZGYKGDA-UHFFFAOYSA-N
XLogP3.02
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-methylideneheptanamide?
The IUPAC name of 3-butyl-2-methylideneheptanamide (CID 19017356) is 3-butyl-2-methylideneheptanamide.
What is the SMILES notation for 3-butyl-2-methylideneheptanamide?
The canonical SMILES for 3-butyl-2-methylideneheptanamide is C=C(C(N)=O)C(CCCC)CCCC.
What is the InChIKey of 3-butyl-2-methylideneheptanamide?
The InChIKey is FITRUXGZGYKGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-6-8-11(9-7-5-2)10(3)12(13)14/h11H,3-9H2,1-2H3,(H2,13,14).
What are the key properties of 3-butyl-2-methylideneheptanamide?
3-butyl-2-methylideneheptanamide has a molecular weight of 197.32 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-methylideneheptanamide is sourced from PubChem (CID 19017356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).