(E)-3-(hexylamino)-2-methylprop-2-enoic acid

C10H19NO2 — CID 87504773

IUPAC(E)-3-(hexylamino)-2-methylprop-2-enoic acid
SMILESCCCCCCN/C=C(\C)C(=O)O
InChIInChI=1S/C10H19NO2/c1-3-4-5-6-7-11-8-9(2)10(12)13/h8,11H,3-7H2,1-2H3,(H,12,13)/b9-8+
InChIKeyYGPDVYZRGPBZCP-CMDGGOBGSA-N
MW185.27 g/mol
LogP2.14
Rot. Bonds7

About (E)-3-(hexylamino)-2-methylprop-2-enoic acid

(E)-3-(hexylamino)-2-methylprop-2-enoic acid (PubChem CID 87504773) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (E)-3-(hexylamino)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(hexylamino)-2-methylprop-2-enoic acid
PubChem CID87504773
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(E)-3-(hexylamino)-2-methylprop-2-enoic acid
SMILESCCCCCCN/C=C(\C)C(=O)O
InChIInChI=1S/C10H19NO2/c1-3-4-5-6-7-11-8-9(2)10(12)13/h8,11H,3-7H2,1-2H3,(H,12,13)/b9-8+
InChIKeyYGPDVYZRGPBZCP-CMDGGOBGSA-N
XLogP2.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(hexylamino)-2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylprop-1-enyl)dodecan-1-amine
CID 88695938
N-(2-methylprop-1-enyl)dodecan-1-amine;hydrochloride
CID 173417762
azane;3-(ethylamino)-2-methylprop-2-enoic acid
CID 118554953
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
N-tetracosylformamide
CID 54077607
N-pentacosylformamide
CID 88723962
acetic acid;decane
CID 172853582
icosane;oxalic acid
CID 175691290
acetic acid;nonane
CID 174272180
3-(pentylamino)prop-2-enoic acid
CID 87260635

Frequently Asked Questions

What is the IUPAC name of (E)-3-(hexylamino)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(hexylamino)-2-methylprop-2-enoic acid (CID 87504773) is (E)-3-(hexylamino)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(hexylamino)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(hexylamino)-2-methylprop-2-enoic acid is CCCCCCN/C=C(\C)C(=O)O.
What is the InChIKey of (E)-3-(hexylamino)-2-methylprop-2-enoic acid?
The InChIKey is YGPDVYZRGPBZCP-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-4-5-6-7-11-8-9(2)10(12)13/h8,11H,3-7H2,1-2H3,(H,12,13)/b9-8+.
What are the key properties of (E)-3-(hexylamino)-2-methylprop-2-enoic acid?
(E)-3-(hexylamino)-2-methylprop-2-enoic acid has a molecular weight of 185.27 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(hexylamino)-2-methylprop-2-enoic acid is sourced from PubChem (CID 87504773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).