(2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal

C11H16O4 — CID 89070122

IUPAC(2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal
SMILESC=C(/C=C(C=O)\C=C(/COC)OC)OC
InChIInChI=1S/C11H16O4/c1-9(14-3)5-10(7-12)6-11(15-4)8-13-2/h5-7H,1,8H2,2-4H3/b10-5+,11-6+
InChIKeyDZODKGYFAIACEQ-YOYBCKCWSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds7

About (2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal

(2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal (PubChem CID 89070122) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal.

Molecular Properties

Compound Name(2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal
PubChem CID89070122
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal
SMILESC=C(/C=C(C=O)\C=C(/COC)OC)OC
InChIInChI=1S/C11H16O4/c1-9(14-3)5-10(7-12)6-11(15-4)8-13-2/h5-7H,1,8H2,2-4H3/b10-5+,11-6+
InChIKeyDZODKGYFAIACEQ-YOYBCKCWSA-N
XLogP1.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal?
The IUPAC name of (2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal (CID 89070122) is (2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal.
What is the SMILES notation for (2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal?
The canonical SMILES for (2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal is C=C(/C=C(C=O)\C=C(/COC)OC)OC.
What is the InChIKey of (2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal?
The InChIKey is DZODKGYFAIACEQ-YOYBCKCWSA-N. The full InChI is InChI=1S/C11H16O4/c1-9(14-3)5-10(7-12)6-11(15-4)8-13-2/h5-7H,1,8H2,2-4H3/b10-5+,11-6+.
What are the key properties of (2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal?
(2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal has a molecular weight of 212.24 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal is sourced from PubChem (CID 89070122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).