(E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial

C12H16O4 — CID 123387142

IUPAC(E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial
SMILESCC=C(OC)/C(C=O)=C\C(C=O)=C(/C)OC
InChIInChI=1S/C12H16O4/c1-5-12(16-4)11(8-14)6-10(7-13)9(2)15-3/h5-8H,1-4H3/b10-9-,11-6-,12-5?
InChIKeyAXCDRYDIIZSNSD-MVKQGHLLSA-N
MW224.26 g/mol
LogP1.78
Rot. Bonds6

About (E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial

(E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial (PubChem CID 123387142) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial.

Molecular Properties

Compound Name(E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial
PubChem CID123387142
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial
SMILESCC=C(OC)/C(C=O)=C\C(C=O)=C(/C)OC
InChIInChI=1S/C12H16O4/c1-5-12(16-4)11(8-14)6-10(7-13)9(2)15-3/h5-8H,1-4H3/b10-9-,11-6-,12-5?
InChIKeyAXCDRYDIIZSNSD-MVKQGHLLSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.78
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 (E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial?
The IUPAC name of (E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial (CID 123387142) is (E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial.
What is the SMILES notation for (E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial?
The canonical SMILES for (E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial is CC=C(OC)/C(C=O)=C\C(C=O)=C(/C)OC.
What is the InChIKey of (E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial?
The InChIKey is AXCDRYDIIZSNSD-MVKQGHLLSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-12(16-4)11(8-14)6-10(7-13)9(2)15-3/h5-8H,1-4H3/b10-9-,11-6-,12-5?.
What are the key properties of (E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial?
(E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial has a molecular weight of 224.26 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-4-(1-methoxyethylidene)-2-(1-methoxyprop-1-enyl)pent-2-enedial is sourced from PubChem (CID 123387142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).