(Z)-2-methylidene-5-methyliminohex-3-enoic acid

C8H11NO2 — CID 90795161

IUPAC(Z)-2-methylidene-5-methyliminohex-3-enoic acid
SMILESC=C(/C=C\C(C)=N\C)C(=O)O
InChIInChI=1S/C8H11NO2/c1-6(8(10)11)4-5-7(2)9-3/h4-5H,1H2,2-3H3,(H,10,11)/b5-4-,9-7+
InChIKeyMHEXWSIJGFJAKG-XEQCUQEESA-N
MW153.18 g/mol
LogP1.27
Rot. Bonds3

About (Z)-2-methylidene-5-methyliminohex-3-enoic acid

(Z)-2-methylidene-5-methyliminohex-3-enoic acid (PubChem CID 90795161) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (Z)-2-methylidene-5-methyliminohex-3-enoic acid.

Molecular Properties

Compound Name(Z)-2-methylidene-5-methyliminohex-3-enoic acid
PubChem CID90795161
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(Z)-2-methylidene-5-methyliminohex-3-enoic acid
SMILESC=C(/C=C\C(C)=N\C)C(=O)O
InChIInChI=1S/C8H11NO2/c1-6(8(10)11)4-5-7(2)9-3/h4-5H,1H2,2-3H3,(H,10,11)/b5-4-,9-7+
InChIKeyMHEXWSIJGFJAKG-XEQCUQEESA-N
XLogP1.27
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z,2Z)-6,6,6-trifluoro-2-(hydroxymethylidene)-5-methyliminohex-3-enoic acid
CID 155571875
(E)-2-ethenyl-5,5,5-trifluoro-4-methyliminopent-2-enoic acid
CID 162685803
2-methyl-3H-pyridin-3-ide-5-carboxylic acid;yttrium
CID 57779827
(Z)-2-methylidene-5-methyliminopent-3-enoic acid
CID 88264885
(1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid
CID 90687438
(Z)-4-methyl-2-methyliminohex-3-enoic acid
CID 91314693
2-Methyliminohexa-3,5-dienoic acid
CID 91450991
(Z)-2-methylidene-4-(propan-2-ylideneamino)pent-3-enoic acid
CID 118281602
2-Methyl-4-methylidene-5-propan-2-yliminohex-2-enoic acid
CID 123269295
2-Ethenyl-5-imino-4-methylidenehex-2-enoic acid
CID 123678860
(E)-2-ethenyl-4-iminopent-2-enoic acid
CID 123696941
(Z,2E)-2-ethylidene-5-methyliminopent-3-enoic acid
CID 124175261

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methylidene-5-methyliminohex-3-enoic acid?
The IUPAC name of (Z)-2-methylidene-5-methyliminohex-3-enoic acid (CID 90795161) is (Z)-2-methylidene-5-methyliminohex-3-enoic acid.
What is the SMILES notation for (Z)-2-methylidene-5-methyliminohex-3-enoic acid?
The canonical SMILES for (Z)-2-methylidene-5-methyliminohex-3-enoic acid is C=C(/C=C\C(C)=N\C)C(=O)O.
What is the InChIKey of (Z)-2-methylidene-5-methyliminohex-3-enoic acid?
The InChIKey is MHEXWSIJGFJAKG-XEQCUQEESA-N. The full InChI is InChI=1S/C8H11NO2/c1-6(8(10)11)4-5-7(2)9-3/h4-5H,1H2,2-3H3,(H,10,11)/b5-4-,9-7+.
What are the key properties of (Z)-2-methylidene-5-methyliminohex-3-enoic acid?
(Z)-2-methylidene-5-methyliminohex-3-enoic acid has a molecular weight of 153.18 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methylidene-5-methyliminohex-3-enoic acid is sourced from PubChem (CID 90795161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).