(4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid

C9H13NO2 — CID 178016476

IUPAC(4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid
SMILESC=C(/C=C\C(=C)NC)CC(=O)O
InChIInChI=1S/C9H13NO2/c1-7(6-9(11)12)4-5-8(2)10-3/h4-5,10H,1-2,6H2,3H3,(H,11,12)/b5-4-
InChIKeyVVAJZWVTOXSVGV-PLNGDYQASA-N
MW167.21 g/mol
LogP1.31
Rot. Bonds5

About (4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid

(4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid (PubChem CID 178016476) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid.

Molecular Properties

Compound Name(4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid
PubChem CID178016476
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid
SMILESC=C(/C=C\C(=C)NC)CC(=O)O
InChIInChI=1S/C9H13NO2/c1-7(6-9(11)12)4-5-8(2)10-3/h4-5,10H,1-2,6H2,3H3,(H,11,12)/b5-4-
InChIKeyVVAJZWVTOXSVGV-PLNGDYQASA-N
XLogP1.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-6-chloro-3-methylidene-6-oxohex-4-enoic acid
CID 142616896
3-methylidene-5-silylpent-4-enoic acid
CID 175145880
(Z)-3,6-dimethylidenenon-4-en-7-ynoic acid
CID 143449145
(5Z)-7-methyl-4-methylideneocta-5,7-dienoic acid
CID 144579461
(3Z,5Z)-N,5-dimethylocta-1,3,5-trien-2-amine
CID 166102143
3-(ethyliminomethyl)but-3-enoic acid
CID 154029010
(3Z,8Z)-2,10-dimethyl-5,7-dimethylideneundeca-1,3,8,10-tetraene;ethane
CID 144843023
(3Z,8Z)-2,10-dimethyl-5,7-dimethylideneundeca-1,3,8,10-tetraene;ethane
CID 145336589
(E)-4-(dimethylamino)but-2-enal;(3Z)-5-(methylamino)-2-methylidenehexa-3,5-dienoic acid
CID 144832955
N,N'-dimethylbut-2-enediamide
CID 54344026
(4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid
CID 129167167
(3Z)-3,6-dimethylhepta-3,6-dienoic acid
CID 14844134

Frequently Asked Questions

What is the IUPAC name of (4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid?
The IUPAC name of (4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid (CID 178016476) is (4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid.
What is the SMILES notation for (4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid?
The canonical SMILES for (4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid is C=C(/C=C\C(=C)NC)CC(=O)O.
What is the InChIKey of (4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid?
The InChIKey is VVAJZWVTOXSVGV-PLNGDYQASA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(6-9(11)12)4-5-8(2)10-3/h4-5,10H,1-2,6H2,3H3,(H,11,12)/b5-4-.
What are the key properties of (4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid?
(4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-(methylamino)-3-methylidenehepta-4,6-dienoic acid is sourced from PubChem (CID 178016476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).