6-(diethylamino)-3-methyl-2-methylidenehexanoic acid

C12H23NO2 — CID 19833802

IUPAC6-(diethylamino)-3-methyl-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(C)CCCN(CC)CC
InChIInChI=1S/C12H23NO2/c1-5-13(6-2)9-7-8-10(3)11(4)12(14)15/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyQWWKXYJVJYMVMH-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.39
Rot. Bonds8

About 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid

6-(diethylamino)-3-methyl-2-methylidenehexanoic acid (PubChem CID 19833802) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid.

Molecular Properties

Compound Name6-(diethylamino)-3-methyl-2-methylidenehexanoic acid
PubChem CID19833802
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name6-(diethylamino)-3-methyl-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(C)CCCN(CC)CC
InChIInChI=1S/C12H23NO2/c1-5-13(6-2)9-7-8-10(3)11(4)12(14)15/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyQWWKXYJVJYMVMH-UHFFFAOYSA-N
XLogP2.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid?
The IUPAC name of 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid (CID 19833802) is 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid.
What is the SMILES notation for 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid?
The canonical SMILES for 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid is C=C(C(=O)O)C(C)CCCN(CC)CC.
What is the InChIKey of 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid?
The InChIKey is QWWKXYJVJYMVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-13(6-2)9-7-8-10(3)11(4)12(14)15/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid?
6-(diethylamino)-3-methyl-2-methylidenehexanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid is sourced from PubChem (CID 19833802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).