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

C13H18ClNO2 — CID 134228843

IUPAC(E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid
SMILESC/C=C(\C=C(/C)Cl)C(/C)=N\C(C)=C(/C)C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-6-12(7-8(2)14)11(5)15-10(4)9(3)13(16)17/h6-7H,1-5H3,(H,16,17)/b8-7+,10-9+,12-6+,15-11+
InChIKeyHZOXUPWSVWRQRV-SCLJSMJZSA-N
MW255.74 g/mol
LogP3.91
Rot. Bonds4

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

(E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid (PubChem CID 134228843) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid
PubChem CID134228843
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name(E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid
SMILESC/C=C(\C=C(/C)Cl)C(/C)=N\C(C)=C(/C)C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-6-12(7-8(2)14)11(5)15-10(4)9(3)13(16)17/h6-7H,1-5H3,(H,16,17)/b8-7+,10-9+,12-6+,15-11+
InChIKeyHZOXUPWSVWRQRV-SCLJSMJZSA-N
XLogP3.91
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.91
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'}

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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-methylbut-2-enoic acid?
The IUPAC name of (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid (CID 134228843) is (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid is C/C=C(\C=C(/C)Cl)C(/C)=N\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-methylbut-2-enoic acid?
The InChIKey is HZOXUPWSVWRQRV-SCLJSMJZSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-6-12(7-8(2)14)11(5)15-10(4)9(3)13(16)17/h6-7H,1-5H3,(H,16,17)/b8-7+,10-9+,12-6+,15-11+.
What are the key properties of (E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid?
(E)-3-[[(E,3E)-5-chloro-3-ethylidenehex-4-en-2-ylidene]amino]-2-methylbut-2-enoic acid has a molecular weight of 255.74 g/mol, XLogP of 3.91, 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-methylbut-2-enoic acid is sourced from PubChem (CID 134228843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).