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

C12H24ClNO2 — CID 88518111

IUPAC6-(diethylamino)-3-methyl-2-methylidenehexanoic acid;hydrochloride
SMILESC=C(C(=O)O)C(C)CCCN(CC)CC.Cl
InChIInChI=1S/C12H23NO2.ClH/c1-5-13(6-2)9-7-8-10(3)11(4)12(14)15;/h10H,4-9H2,1-3H3,(H,14,15);1H
InChIKeyKZZXUGKCGKIHCQ-UHFFFAOYSA-N
MW249.78 g/mol
LogP2.81
Rot. Bonds8

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

6-(diethylamino)-3-methyl-2-methylidenehexanoic acid;hydrochloride (PubChem CID 88518111) has the molecular formula C12H24ClNO2 and a molecular weight of 249.78 g/mol. Its IUPAC name is 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid;hydrochloride.

Molecular Properties

Compound Name6-(diethylamino)-3-methyl-2-methylidenehexanoic acid;hydrochloride
PubChem CID88518111
Molecular FormulaC12H24ClNO2
Molecular Weight249.78 g/mol
Exact Mass249.15
IUPAC Name6-(diethylamino)-3-methyl-2-methylidenehexanoic acid;hydrochloride
SMILESC=C(C(=O)O)C(C)CCCN(CC)CC.Cl
InChIInChI=1S/C12H23NO2.ClH/c1-5-13(6-2)9-7-8-10(3)11(4)12(14)15;/h10H,4-9H2,1-3H3,(H,14,15);1H
InChIKeyKZZXUGKCGKIHCQ-UHFFFAOYSA-N
XLogP2.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 52.81
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;hydrochloride?
The IUPAC name of 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid;hydrochloride (CID 88518111) is 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid;hydrochloride.
What is the SMILES notation for 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid;hydrochloride?
The canonical SMILES for 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid;hydrochloride is C=C(C(=O)O)C(C)CCCN(CC)CC.Cl.
What is the InChIKey of 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid;hydrochloride?
The InChIKey is KZZXUGKCGKIHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2.ClH/c1-5-13(6-2)9-7-8-10(3)11(4)12(14)15;/h10H,4-9H2,1-3H3,(H,14,15);1H.
What are the key properties of 6-(diethylamino)-3-methyl-2-methylidenehexanoic acid;hydrochloride?
6-(diethylamino)-3-methyl-2-methylidenehexanoic acid;hydrochloride has a molecular weight of 249.78 g/mol, XLogP of 2.81, 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;hydrochloride is sourced from PubChem (CID 88518111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).