(E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid

C14H16ClNO2 — CID 134228706

IUPAC(E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid
SMILESC#CC(/N=C(C)/C(/C=C(\C)Cl)=C/C)=C(/C)C(=O)O
InChIInChI=1S/C14H16ClNO2/c1-6-12(8-9(3)15)11(5)16-13(7-2)10(4)14(17)18/h2,6,8H,1,3-5H3,(H,17,18)/b9-8+,12-6+,13-10+,16-11+
InChIKeyPKDSOKHGSZWXQF-CUGVMIJNSA-N
MW265.74 g/mol
LogP3.53
Rot. Bonds4

About (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid

(E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid (PubChem CID 134228706) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid.

Molecular Properties

Compound Name(E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid
PubChem CID134228706
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name(E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid
SMILESC#CC(/N=C(C)/C(/C=C(\C)Cl)=C/C)=C(/C)C(=O)O
InChIInChI=1S/C14H16ClNO2/c1-6-12(8-9(3)15)11(5)16-13(7-2)10(4)14(17)18/h2,6,8H,1,3-5H3,(H,17,18)/b9-8+,12-6+,13-10+,16-11+
InChIKeyPKDSOKHGSZWXQF-CUGVMIJNSA-N
XLogP3.53
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid?
The IUPAC name of (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid (CID 134228706) is (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid.
What is the SMILES notation for (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid?
The canonical SMILES for (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid is C#CC(/N=C(C)/C(/C=C(\C)Cl)=C/C)=C(/C)C(=O)O.
What is the InChIKey of (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid?
The InChIKey is PKDSOKHGSZWXQF-CUGVMIJNSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-6-12(8-9(3)15)11(5)16-13(7-2)10(4)14(17)18/h2,6,8H,1,3-5H3,(H,17,18)/b9-8+,12-6+,13-10+,16-11+.
What are the key properties of (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid?
(E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid has a molecular weight of 265.74 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylpent-2-en-4-ynoic acid is sourced from PubChem (CID 134228706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).