bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride

C13H31ClN2O2 — CID 173034398

IUPACbis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride
SMILESCCCC=C(C)C(=O)O.CN(C)C.CN(C)C.Cl
InChIInChI=1S/C7H12O2.2C3H9N.ClH/c1-3-4-5-6(2)7(8)9;2*1-4(2)3;/h5H,3-4H2,1-2H3,(H,8,9);2*1-3H3;1H
InChIKeyLPVMOKUIWJZERA-UHFFFAOYSA-N
MW282.86 g/mol
LogP2.59
Rot. Bonds3

About bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride

bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride (PubChem CID 173034398) has the molecular formula C13H31ClN2O2 and a molecular weight of 282.86 g/mol. Its IUPAC name is bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride.

Molecular Properties

Compound Namebis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride
PubChem CID173034398
Molecular FormulaC13H31ClN2O2
Molecular Weight282.86 g/mol
Exact Mass282.21
IUPAC Namebis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride
SMILESCCCC=C(C)C(=O)O.CN(C)C.CN(C)C.Cl
InChIInChI=1S/C7H12O2.2C3H9N.ClH/c1-3-4-5-6(2)7(8)9;2*1-4(2)3;/h5H,3-4H2,1-2H3,(H,8,9);2*1-3H3;1H
InChIKeyLPVMOKUIWJZERA-UHFFFAOYSA-N
XLogP2.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylhex-2-enamide;hydrochloride
CID 141109029
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride
CID 172860299
7-[ethyl(methyl)amino]-2-methylhept-2-enoic acid
CID 175228281
2-methyl-4-[methyl(propyl)amino]but-2-enoic acid
CID 77076306
buta-1,3-diene;(E)-2-methylhept-2-enoic acid
CID 87527009

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride?
The IUPAC name of bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride (CID 173034398) is bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride.
What is the SMILES notation for bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride?
The canonical SMILES for bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride is CCCC=C(C)C(=O)O.CN(C)C.CN(C)C.Cl.
What is the InChIKey of bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride?
The InChIKey is LPVMOKUIWJZERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.2C3H9N.ClH/c1-3-4-5-6(2)7(8)9;2*1-4(2)3;/h5H,3-4H2,1-2H3,(H,8,9);2*1-3H3;1H.
What are the key properties of bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride?
bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride has a molecular weight of 282.86 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylmethanamine);2-methylhex-2-enoic acid;hydrochloride is sourced from PubChem (CID 173034398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).