5-hexylimino-2-methylpent-2-enoic acid

C12H21NO2 — CID 175013194

IUPAC5-hexylimino-2-methylpent-2-enoic acid
SMILESCCCCCC/N=C/CC=C(C)C(=O)O
InChIInChI=1S/C12H21NO2/c1-3-4-5-6-9-13-10-7-8-11(2)12(14)15/h8,10H,3-7,9H2,1-2H3,(H,14,15)/b11-8?,13-10+
InChIKeyNGPACWMBKUHNQU-WNZPBGDVSA-N
MW211.31 g/mol
LogP3.06
Rot. Bonds8

About 5-hexylimino-2-methylpent-2-enoic acid

5-hexylimino-2-methylpent-2-enoic acid (PubChem CID 175013194) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 5-hexylimino-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5-hexylimino-2-methylpent-2-enoic acid
PubChem CID175013194
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Name5-hexylimino-2-methylpent-2-enoic acid
SMILESCCCCCC/N=C/CC=C(C)C(=O)O
InChIInChI=1S/C12H21NO2/c1-3-4-5-6-9-13-10-7-8-11(2)12(14)15/h8,10H,3-7,9H2,1-2H3,(H,14,15)/b11-8?,13-10+
InChIKeyNGPACWMBKUHNQU-WNZPBGDVSA-N
XLogP3.06
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,5E)-2-methyldodeca-2,5-dienoic acid
CID 87411231
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
2-tetradecyliminoacetic acid
CID 88692071
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
2-methylhenicosa-2,12-dienoic acid
CID 73411111
(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid
CID 88938967
sodium;hydride;3-nonyliminopropanoic acid;propanoic acid
CID 174050378
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780

Frequently Asked Questions

What is the IUPAC name of 5-hexylimino-2-methylpent-2-enoic acid?
The IUPAC name of 5-hexylimino-2-methylpent-2-enoic acid (CID 175013194) is 5-hexylimino-2-methylpent-2-enoic acid.
What is the SMILES notation for 5-hexylimino-2-methylpent-2-enoic acid?
The canonical SMILES for 5-hexylimino-2-methylpent-2-enoic acid is CCCCCC/N=C/CC=C(C)C(=O)O.
What is the InChIKey of 5-hexylimino-2-methylpent-2-enoic acid?
The InChIKey is NGPACWMBKUHNQU-WNZPBGDVSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-4-5-6-9-13-10-7-8-11(2)12(14)15/h8,10H,3-7,9H2,1-2H3,(H,14,15)/b11-8?,13-10+.
What are the key properties of 5-hexylimino-2-methylpent-2-enoic acid?
5-hexylimino-2-methylpent-2-enoic acid has a molecular weight of 211.31 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexylimino-2-methylpent-2-enoic acid is sourced from PubChem (CID 175013194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).