3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid

C14H27NO2 — CID 90752011

IUPAC3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid
SMILESCC/C(=N\C)C(CCC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C14H27NO2/c1-7-12(15-6)11(10(2)13(16)17)8-9-14(3,4)5/h10-11H,7-9H2,1-6H3,(H,16,17)/b15-12+
InChIKeyOFRJDEMRVRUKNB-NTCAYCPXSA-N
MW241.37 g/mol
LogP3.63
Rot. Bonds6

About 3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid

3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid (PubChem CID 90752011) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid.

Molecular Properties

Compound Name3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid
PubChem CID90752011
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid
SMILESCC/C(=N\C)C(CCC(C)(C)C)C(C)C(=O)O
InChIInChI=1S/C14H27NO2/c1-7-12(15-6)11(10(2)13(16)17)8-9-14(3,4)5/h10-11H,7-9H2,1-6H3,(H,16,17)/b15-12+
InChIKeyOFRJDEMRVRUKNB-NTCAYCPXSA-N
XLogP3.63
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid?
The IUPAC name of 3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid (CID 90752011) is 3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid.
What is the SMILES notation for 3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid?
The canonical SMILES for 3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid is CC/C(=N\C)C(CCC(C)(C)C)C(C)C(=O)O.
What is the InChIKey of 3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid?
The InChIKey is OFRJDEMRVRUKNB-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H27NO2/c1-7-12(15-6)11(10(2)13(16)17)8-9-14(3,4)5/h10-11H,7-9H2,1-6H3,(H,16,17)/b15-12+.
What are the key properties of 3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid?
3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid has a molecular weight of 241.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(C-ethyl-N-methylcarbonimidoyl)-2,6,6-trimethylheptanoic acid is sourced from PubChem (CID 90752011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).