(Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal

C7H10O4 — CID 10888176

IUPAC(Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal
SMILESO=CCC/C=C\C1OCOO1
InChIInChI=1S/C7H10O4/c8-5-3-1-2-4-7-9-6-10-11-7/h2,4-5,7H,1,3,6H2/b4-2-
InChIKeyJXVIAKBYNCBBSU-RQOWECAXSA-N
MW158.15 g/mol
LogP0.78
Rot. Bonds4

About (Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal

(Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal (PubChem CID 10888176) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal.

Molecular Properties

Compound Name(Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal
PubChem CID10888176
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal
SMILESO=CCC/C=C\C1OCOO1
InChIInChI=1S/C7H10O4/c8-5-3-1-2-4-7-9-6-10-11-7/h2,4-5,7H,1,3,6H2/b4-2-
InChIKeyJXVIAKBYNCBBSU-RQOWECAXSA-N
XLogP0.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal
CID 10877588
(Z)-4-(1,2,4-trioxolan-3-yl)but-3-enal
CID 10997152
(Z)-7-(1,2,4-trioxolan-3-yl)hept-6-enal
CID 134928379
(Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal
CID 10997743

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal?
The IUPAC name of (Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal (CID 10888176) is (Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal.
What is the SMILES notation for (Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal?
The canonical SMILES for (Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal is O=CCC/C=C\C1OCOO1.
What is the InChIKey of (Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal?
The InChIKey is JXVIAKBYNCBBSU-RQOWECAXSA-N. The full InChI is InChI=1S/C7H10O4/c8-5-3-1-2-4-7-9-6-10-11-7/h2,4-5,7H,1,3,6H2/b4-2-.
What are the key properties of (Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal?
(Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal has a molecular weight of 158.15 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(1,2,4-trioxolan-3-yl)pent-4-enal is sourced from PubChem (CID 10888176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).