2-propanimidoyloctanoic acid

C11H21NO2 — CID 54204957

IUPAC2-propanimidoyloctanoic acid
SMILES[H]/N=C(\CC)C(CCCCCC)C(=O)O
InChIInChI=1S/C11H21NO2/c1-3-5-6-7-8-9(11(13)14)10(12)4-2/h9,12H,3-8H2,1-2H3,(H,13,14)/b12-10+
InChIKeyPRWHSNUPPCGUMJ-ZRDIBKRKSA-N
MW199.29 g/mol
LogP3.09
Rot. Bonds8

About 2-propanimidoyloctanoic acid

2-propanimidoyloctanoic acid (PubChem CID 54204957) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-propanimidoyloctanoic acid.

Molecular Properties

Compound Name2-propanimidoyloctanoic acid
PubChem CID54204957
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2-propanimidoyloctanoic acid
SMILES[H]/N=C(\CC)C(CCCCCC)C(=O)O
InChIInChI=1S/C11H21NO2/c1-3-5-6-7-8-9(11(13)14)10(12)4-2/h9,12H,3-8H2,1-2H3,(H,13,14)/b12-10+
InChIKeyPRWHSNUPPCGUMJ-ZRDIBKRKSA-N
XLogP3.09
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propanimidoyloctanoic acid?
The IUPAC name of 2-propanimidoyloctanoic acid (CID 54204957) is 2-propanimidoyloctanoic acid.
What is the SMILES notation for 2-propanimidoyloctanoic acid?
The canonical SMILES for 2-propanimidoyloctanoic acid is [H]/N=C(\CC)C(CCCCCC)C(=O)O.
What is the InChIKey of 2-propanimidoyloctanoic acid?
The InChIKey is PRWHSNUPPCGUMJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H21NO2/c1-3-5-6-7-8-9(11(13)14)10(12)4-2/h9,12H,3-8H2,1-2H3,(H,13,14)/b12-10+.
What are the key properties of 2-propanimidoyloctanoic acid?
2-propanimidoyloctanoic acid has a molecular weight of 199.29 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanimidoyloctanoic acid is sourced from PubChem (CID 54204957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).