(E)-2-methyl-3-(methylamino)pent-2-enoic acid

C7H13NO2 — CID 87166202

IUPAC(E)-2-methyl-3-(methylamino)pent-2-enoic acid
SMILESCC/C(NC)=C(/C)C(=O)O
InChIInChI=1S/C7H13NO2/c1-4-6(8-3)5(2)7(9)10/h8H,4H2,1-3H3,(H,9,10)/b6-5+
InChIKeyURWSEQUONUSHIQ-AATRIKPKSA-N
MW143.19 g/mol
LogP0.97
Rot. Bonds3

About (E)-2-methyl-3-(methylamino)pent-2-enoic acid

(E)-2-methyl-3-(methylamino)pent-2-enoic acid (PubChem CID 87166202) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (E)-2-methyl-3-(methylamino)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(methylamino)pent-2-enoic acid
PubChem CID87166202
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(E)-2-methyl-3-(methylamino)pent-2-enoic acid
SMILESCC/C(NC)=C(/C)C(=O)O
InChIInChI=1S/C7H13NO2/c1-4-6(8-3)5(2)7(9)10/h8H,4H2,1-3H3,(H,9,10)/b6-5+
InChIKeyURWSEQUONUSHIQ-AATRIKPKSA-N
XLogP0.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.97
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

(Z)-2-methyl-3-(methylamino)pent-2-enamide
CID 19089595
2-methyl-3-(methylamino)oct-2-enoic acid
CID 173326648
(Z)-3-hydroxy-2-methylpent-2-enoic acid
CID 54723560
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
(E)-2-methyl-3-(methylcarbamoyloxy)but-2-enoic acid
CID 87964782
CID 159556955
CID 159556955
methyl (Z)-2-ethyl-3-(methylamino)pent-2-enoate
CID 146602633
(E)-N,4-dimethylhept-3-en-3-amine
CID 170734903
(E)-3-ethyl-2-methyl-4-oxopent-2-enedioic acid
CID 87224687
2-methyl-3-(2-methylpropylamino)hex-2-enoic acid
CID 173014885
3-(dimethylamino)-2-methylpent-2-enoic acid
CID 57208112
3-iodo-2-methylbut-2-enoic acid
CID 174595500

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(methylamino)pent-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(methylamino)pent-2-enoic acid (CID 87166202) is (E)-2-methyl-3-(methylamino)pent-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(methylamino)pent-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(methylamino)pent-2-enoic acid is CC/C(NC)=C(/C)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(methylamino)pent-2-enoic acid?
The InChIKey is URWSEQUONUSHIQ-AATRIKPKSA-N. The full InChI is InChI=1S/C7H13NO2/c1-4-6(8-3)5(2)7(9)10/h8H,4H2,1-3H3,(H,9,10)/b6-5+.
What are the key properties of (E)-2-methyl-3-(methylamino)pent-2-enoic acid?
(E)-2-methyl-3-(methylamino)pent-2-enoic acid has a molecular weight of 143.19 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(methylamino)pent-2-enoic acid is sourced from PubChem (CID 87166202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).