(2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid

C9H11NO2 — CID 146912098

IUPAC(2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid
SMILESC=C/C=C\C(=C/C=N/C)C(=O)O
InChIInChI=1S/C9H11NO2/c1-3-4-5-8(9(11)12)6-7-10-2/h3-7H,1H2,2H3,(H,11,12)/b5-4-,8-6+,10-7+
InChIKeyABMYJDXQNVABCB-KRMUTCCGSA-N
MW165.19 g/mol
LogP1.44
Rot. Bonds4

About (2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid

(2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid (PubChem CID 146912098) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid.

Molecular Properties

Compound Name(2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid
PubChem CID146912098
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid
SMILESC=C/C=C\C(=C/C=N/C)C(=O)O
InChIInChI=1S/C9H11NO2/c1-3-4-5-8(9(11)12)6-7-10-2/h3-7H,1H2,2H3,(H,11,12)/b5-4-,8-6+,10-7+
InChIKeyABMYJDXQNVABCB-KRMUTCCGSA-N
XLogP1.44
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.44
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

(2E,4E,6E)-N,3-dimethylnona-2,4,6,8-tetraen-1-imine
CID 102196046
(2E,4Z)-2-ethenylhepta-2,4,6-trienoic acid
CID 129259251
(2E,3Z)-N-methyl-2-prop-2-enylidenehexa-3,5-dienamide
CID 130205003
ethane;(1E,4E,5Z)-1-hydroxysulfanyl-4-prop-2-enylideneocta-1,5,7-trien-3-one
CID 145288108
N-methylhepta-2,4,6-trien-1-imine
CID 54148857
(2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid
CID 129103605
(2E)-4-chloro-3-ethenyl-N-methylpenta-2,4-dien-1-imine
CID 134534701
2-methylidenehexa-3,5-dienoic acid;hydrate
CID 87513549
(5E,6Z)-5-ethylidene-4-oxonona-6,8-dienoic acid
CID 142223223
(2E,3Z)-2-ethylidene-N,N-dimethylhexa-3,5-dienamide
CID 118361831
(2E)-2-(methyliminomethyl)penta-2,4-dienamide
CID 143715674
(3E,5E)-1-bromo-3-[(1E)-buta-1,3-dienyl]octa-3,5,7-trien-2-one
CID 143907200

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid?
The IUPAC name of (2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid (CID 146912098) is (2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid.
What is the SMILES notation for (2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid?
The canonical SMILES for (2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid is C=C/C=C\C(=C/C=N/C)C(=O)O.
What is the InChIKey of (2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid?
The InChIKey is ABMYJDXQNVABCB-KRMUTCCGSA-N. The full InChI is InChI=1S/C9H11NO2/c1-3-4-5-8(9(11)12)6-7-10-2/h3-7H,1H2,2H3,(H,11,12)/b5-4-,8-6+,10-7+.
What are the key properties of (2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid?
(2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid has a molecular weight of 165.19 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid is sourced from PubChem (CID 146912098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).