(Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal

C12H17NO — CID 126661583

IUPAC(Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal
SMILESC/C=C\C(=C/C)\C(C)=N\C(C=O)=C/C
InChIInChI=1S/C12H17NO/c1-5-8-11(6-2)10(4)13-12(7-3)9-14/h5-9H,1-4H3/b8-5-,11-6+,12-7-,13-10+
InChIKeyQRQQEKNXNJOCLF-NLSRSRGMSA-N
MW191.27 g/mol
LogP3.07
Rot. Bonds4

About (Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal

(Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal (PubChem CID 126661583) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal.

Molecular Properties

Compound Name(Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal
PubChem CID126661583
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal
SMILESC/C=C\C(=C/C)\C(C)=N\C(C=O)=C/C
InChIInChI=1S/C12H17NO/c1-5-8-11(6-2)10(4)13-12(7-3)9-14/h5-9H,1-4H3/b8-5-,11-6+,12-7-,13-10+
InChIKeyQRQQEKNXNJOCLF-NLSRSRGMSA-N
XLogP3.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal?
The IUPAC name of (Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal (CID 126661583) is (Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal.
What is the SMILES notation for (Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal?
The canonical SMILES for (Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal is C/C=C\C(=C/C)\C(C)=N\C(C=O)=C/C.
What is the InChIKey of (Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal?
The InChIKey is QRQQEKNXNJOCLF-NLSRSRGMSA-N. The full InChI is InChI=1S/C12H17NO/c1-5-8-11(6-2)10(4)13-12(7-3)9-14/h5-9H,1-4H3/b8-5-,11-6+,12-7-,13-10+.
What are the key properties of (Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal?
(Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal has a molecular weight of 191.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[(Z,3E)-3-ethylidenehex-4-en-2-ylidene]amino]but-2-enal is sourced from PubChem (CID 126661583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).