(2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid

C8H9NO3 — CID 129103605

IUPAC(2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid
SMILESC=C/C=C\C(N=O)=C(/C)C(=O)O
InChIInChI=1S/C8H9NO3/c1-3-4-5-7(9-12)6(2)8(10)11/h3-5H,1H2,2H3,(H,10,11)/b5-4-,7-6-
InChIKeyXEMAZLTUPFYCPI-RZSVFLSASA-N
MW167.16 g/mol
LogP1.85
Rot. Bonds4

About (2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid

(2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid (PubChem CID 129103605) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is (2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid
PubChem CID129103605
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name(2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid
SMILESC=C/C=C\C(N=O)=C(/C)C(=O)O
InChIInChI=1S/C8H9NO3/c1-3-4-5-7(9-12)6(2)8(10)11/h3-5H,1H2,2H3,(H,10,11)/b5-4-,7-6-
InChIKeyXEMAZLTUPFYCPI-RZSVFLSASA-N
XLogP1.85
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic 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

buta-1,3-diene;2,3-dimethylbut-2-enedioic acid
CID 173437060
(3Z,7Z,11Z)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene
CID 143476273
2-methylidenehexa-3,5-dienoic acid;hydrate
CID 87513549
(2E,3Z)-2-(2-methyliminoethylidene)hexa-3,5-dienoic acid
CID 146912098
(2Z,4Z)-hepta-2,4,6-triene-2,3-diol
CID 130419647
(2E,3Z)-3-methyl-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 143334780
(2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid
CID 144579489
3-methyl-N-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]but-3-en-2-imine
CID 142116720
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549
ethene;3-ethenyl-2-methylpenta-2,4-dienoic acid
CID 87267280
ethane;(2Z)-penta-2,4-dienamide
CID 143902044
3-ethenyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid
CID 174384517

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid?
The IUPAC name of (2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid (CID 129103605) is (2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid.
What is the SMILES notation for (2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid?
The canonical SMILES for (2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid is C=C/C=C\C(N=O)=C(/C)C(=O)O.
What is the InChIKey of (2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid?
The InChIKey is XEMAZLTUPFYCPI-RZSVFLSASA-N. The full InChI is InChI=1S/C8H9NO3/c1-3-4-5-7(9-12)6(2)8(10)11/h3-5H,1H2,2H3,(H,10,11)/b5-4-,7-6-.
What are the key properties of (2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid?
(2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid has a molecular weight of 167.16 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-methyl-3-nitrosohepta-2,4,6-trienoic acid is sourced from PubChem (CID 129103605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).