2-methyl-3-(2-methylpropylamino)hex-2-enoic acid

C11H21NO2 — CID 173014885

IUPAC2-methyl-3-(2-methylpropylamino)hex-2-enoic acid
SMILESCCCC(NCC(C)C)=C(C)C(=O)O
InChIInChI=1S/C11H21NO2/c1-5-6-10(9(4)11(13)14)12-7-8(2)3/h8,12H,5-7H2,1-4H3,(H,13,14)
InChIKeyMKAJXHKWARYYNM-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.39
Rot. Bonds6

About 2-methyl-3-(2-methylpropylamino)hex-2-enoic acid

2-methyl-3-(2-methylpropylamino)hex-2-enoic acid (PubChem CID 173014885) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-methyl-3-(2-methylpropylamino)hex-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methylpropylamino)hex-2-enoic acid
PubChem CID173014885
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name2-methyl-3-(2-methylpropylamino)hex-2-enoic acid
SMILESCCCC(NCC(C)C)=C(C)C(=O)O
InChIInChI=1S/C11H21NO2/c1-5-6-10(9(4)11(13)14)12-7-8(2)3/h8,12H,5-7H2,1-4H3,(H,13,14)
InChIKeyMKAJXHKWARYYNM-UHFFFAOYSA-N
XLogP2.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-(2-methylpropyl)acetamide
CID 142232237
2-methyl-3-(methylamino)oct-2-enoic acid
CID 173326648
(E)-N-(2-methylpropyl)hex-2-en-3-amine
CID 174271616
butanoic acid;2-methylpentane
CID 87252946
(E)-2-methyl-3-(methylamino)pent-2-enoic acid
CID 87166202
(Z)-3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 87139174
3-hydroxy-2,6-dimethylhept-2-enoic acid
CID 140576273
1-(2-methylpropylamino)pentan-2-one
CID 58806853
propyl N-(2-methylpropyl)carbamate
CID 91192078
2-methylpropan-1-amine;N-(2-methylpropyl)acetamide
CID 161466003
2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 16790600
4-N-(2-methylpropyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144258

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylpropylamino)hex-2-enoic acid?
The IUPAC name of 2-methyl-3-(2-methylpropylamino)hex-2-enoic acid (CID 173014885) is 2-methyl-3-(2-methylpropylamino)hex-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(2-methylpropylamino)hex-2-enoic acid?
The canonical SMILES for 2-methyl-3-(2-methylpropylamino)hex-2-enoic acid is CCCC(NCC(C)C)=C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-methylpropylamino)hex-2-enoic acid?
The InChIKey is MKAJXHKWARYYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-6-10(9(4)11(13)14)12-7-8(2)3/h8,12H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 2-methyl-3-(2-methylpropylamino)hex-2-enoic acid?
2-methyl-3-(2-methylpropylamino)hex-2-enoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylpropylamino)hex-2-enoic acid is sourced from PubChem (CID 173014885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).