(Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid

C16H23N3O4 — CID 142166585

IUPAC(Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid
SMILESC=C/N=C(C)/C=C\CCC(=O)O.C=N/C(C)=N/C=C(\C)C(=O)O
InChIInChI=1S/C9H13NO2.C7H10N2O2/c1-3-10-8(2)6-4-5-7-9(11)12;1-5(7(10)11)4-9-6(2)8-3/h3-4,6H,1,5,7H2,2H3,(H,11,12);4H,3H2,1-2H3,(H,10,11)/b6-4-,10-8+;5-4+,9-6+
InChIKeyIDATUUCKQCADCW-CRKGLAQCSA-N
MW321.38 g/mol
LogP3.11
Rot. Bonds7

About (Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid

(Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid (PubChem CID 142166585) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid
PubChem CID142166585
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid
SMILESC=C/N=C(C)/C=C\CCC(=O)O.C=N/C(C)=N/C=C(\C)C(=O)O
InChIInChI=1S/C9H13NO2.C7H10N2O2/c1-3-10-8(2)6-4-5-7-9(11)12;1-5(7(10)11)4-9-6(2)8-3/h3-4,6H,1,5,7H2,2H3,(H,11,12);4H,3H2,1-2H3,(H,10,11)/b6-4-,10-8+;5-4+,9-6+
InChIKeyIDATUUCKQCADCW-CRKGLAQCSA-N
XLogP3.11
TPSA111.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene;hex-2-enedioic acid
CID 88804765
5-fluoropent-4-enoic acid
CID 173120467
(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917
(E)-6-amino-6-oxohex-4-enoic acid
CID 15250668
(E)-7-methyl-6-oxooct-4-enoic acid
CID 176584292
(E)-pent-2-enoic acid;pent-4-enoic acid
CID 118691539
(Z)-6-methylhept-4-enoic acid
CID 55298227
6-acetyloxyhex-4-enoic acid
CID 54335921
(Z)-9-oxodec-4-enoic acid
CID 12893742
octadec-17-enoic acid
CID 5312444
tritriacont-32-enoic acid
CID 54063641
hept-4-enoic acid;hydrochloride
CID 143782457

Frequently Asked Questions

What is the IUPAC name of (Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid?
The IUPAC name of (Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid (CID 142166585) is (Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid.
What is the SMILES notation for (Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid?
The canonical SMILES for (Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid is C=C/N=C(C)/C=C\CCC(=O)O.C=N/C(C)=N/C=C(\C)C(=O)O.
What is the InChIKey of (Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid?
The InChIKey is IDATUUCKQCADCW-CRKGLAQCSA-N. The full InChI is InChI=1S/C9H13NO2.C7H10N2O2/c1-3-10-8(2)6-4-5-7-9(11)12;1-5(7(10)11)4-9-6(2)8-3/h3-4,6H,1,5,7H2,2H3,(H,11,12);4H,3H2,1-2H3,(H,10,11)/b6-4-,10-8+;5-4+,9-6+.
What are the key properties of (Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid?
(Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid has a molecular weight of 321.38 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-ethenyliminohept-4-enoic acid;(E)-2-methyl-3-[1-(methylideneamino)ethylideneamino]prop-2-enoic acid is sourced from PubChem (CID 142166585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).