(2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid

C9H12INO2 — CID 88853628

IUPAC(2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid
SMILESC=C(C)/C(I)=C(N)/C(=C\C)C(=O)O
InChIInChI=1S/C9H12INO2/c1-4-6(9(12)13)8(11)7(10)5(2)3/h4H,2,11H2,1,3H3,(H,12,13)/b6-4-,8-7-
InChIKeyKPBBOMPMYLGLIW-MOIRPGTBSA-N
MW293.10 g/mol
LogP2.20
Rot. Bonds3

About (2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid

(2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid (PubChem CID 88853628) has the molecular formula C9H12INO2 and a molecular weight of 293.10 g/mol. Its IUPAC name is (2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid.

Molecular Properties

Compound Name(2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid
PubChem CID88853628
Molecular FormulaC9H12INO2
Molecular Weight293.10 g/mol
Exact Mass292.99
IUPAC Name(2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid
SMILESC=C(C)/C(I)=C(N)/C(=C\C)C(=O)O
InChIInChI=1S/C9H12INO2/c1-4-6(9(12)13)8(11)7(10)5(2)3/h4H,2,11H2,1,3H3,(H,12,13)/b6-4-,8-7-
InChIKeyKPBBOMPMYLGLIW-MOIRPGTBSA-N
XLogP2.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-prop-1-en-2-ylbut-2-enoic acid
CID 89227365
CID 131883821
CID 131883821
2-ethylidenepropanedioic acid
CID 15930801
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
methyl carbamate;2-methylprop-2-enoic acid
CID 118388900
ethenamine;2-methylprop-2-enoic acid
CID 18702482
2-methylprop-2-enamide;2-methylprop-2-enoic acid;propan-2-one
CID 159159357
(E,2E)-3-[(1-aminoethenylamino)carbamoyl]-2-ethylidenepent-3-enoic acid
CID 138570744
ethanimine;2-methylprop-2-enoic acid
CID 175333202
2-(2-methylprop-2-enylidene)propanedioic acid
CID 87996037
(2E)-2-ethylidene-3,4-dimethylpent-3-enoic acid
CID 154666909
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid?
The IUPAC name of (2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid (CID 88853628) is (2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid.
What is the SMILES notation for (2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid?
The canonical SMILES for (2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid is C=C(C)/C(I)=C(N)/C(=C\C)C(=O)O.
What is the InChIKey of (2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid?
The InChIKey is KPBBOMPMYLGLIW-MOIRPGTBSA-N. The full InChI is InChI=1S/C9H12INO2/c1-4-6(9(12)13)8(11)7(10)5(2)3/h4H,2,11H2,1,3H3,(H,12,13)/b6-4-,8-7-.
What are the key properties of (2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid?
(2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid has a molecular weight of 293.10 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid is sourced from PubChem (CID 88853628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).