(2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal

C13H20O3 — CID 89362926

IUPAC(2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal
SMILESC=C(/C=C\C(C=O)=C/C)OCCC(C)OC
InChIInChI=1S/C13H20O3/c1-5-13(10-14)7-6-12(3)16-9-8-11(2)15-4/h5-7,10-11H,3,8-9H2,1-2,4H3/b7-6-,13-5+
InChIKeySKXTWZHHAHQVOK-ZQNRWWJISA-N
MW224.30 g/mol
LogP2.64
Rot. Bonds8

About (2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal

(2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal (PubChem CID 89362926) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal.

Molecular Properties

Compound Name(2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal
PubChem CID89362926
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal
SMILESC=C(/C=C\C(C=O)=C/C)OCCC(C)OC
InChIInChI=1S/C13H20O3/c1-5-13(10-14)7-6-12(3)16-9-8-11(2)15-4/h5-7,10-11H,3,8-9H2,1-2,4H3/b7-6-,13-5+
InChIKeySKXTWZHHAHQVOK-ZQNRWWJISA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 (2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal?
The IUPAC name of (2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal (CID 89362926) is (2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal.
What is the SMILES notation for (2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal?
The canonical SMILES for (2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal is C=C(/C=C\C(C=O)=C/C)OCCC(C)OC.
What is the InChIKey of (2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal?
The InChIKey is SKXTWZHHAHQVOK-ZQNRWWJISA-N. The full InChI is InChI=1S/C13H20O3/c1-5-13(10-14)7-6-12(3)16-9-8-11(2)15-4/h5-7,10-11H,3,8-9H2,1-2,4H3/b7-6-,13-5+.
What are the key properties of (2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal?
(2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal has a molecular weight of 224.30 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-ethylidene-5-(3-methoxybutoxy)hexa-3,5-dienal is sourced from PubChem (CID 89362926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).