(Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal

C8H12O4 — CID 10877588

IUPAC(Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal
SMILESO=CCCC/C=C\C1OCOO1
InChIInChI=1S/C8H12O4/c9-6-4-2-1-3-5-8-10-7-11-12-8/h3,5-6,8H,1-2,4,7H2/b5-3-
InChIKeyWQRNJNZZRRKJFT-HYXAFXHYSA-N
MW172.18 g/mol
LogP1.17
Rot. Bonds5

About (Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal

(Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal (PubChem CID 10877588) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal.

Molecular Properties

Compound Name(Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal
PubChem CID10877588
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal
SMILESO=CCCC/C=C\C1OCOO1
InChIInChI=1S/C8H12O4/c9-6-4-2-1-3-5-8-10-7-11-12-8/h3,5-6,8H,1-2,4,7H2/b5-3-
InChIKeyWQRNJNZZRRKJFT-HYXAFXHYSA-N
XLogP1.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.17
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)-5-(1,2,4-trioxolan-3-yl)pent-4-enal
CID 10888176
(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
5-[(Z)-7-oxohept-1-enyl]-1,2,4-trioxolane-3-carbonitrile
CID 134929153
2,5-Dihydro-2,5-dimethoxy-2-(3'-oxopropyl)furan
CID 12770868
7-Methoxy-7-(1-methoxy-7-oxohept-2-enoxy)hept-5-enal
CID 162350354
7-Ethoxy-7-(1-ethoxy-7-oxohept-2-enoxy)hept-5-enal
CID 162350592
(Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal
CID 10997743

Frequently Asked Questions

What is the IUPAC name of (Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal?
The IUPAC name of (Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal (CID 10877588) is (Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal.
What is the SMILES notation for (Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal?
The canonical SMILES for (Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal is O=CCCC/C=C\C1OCOO1.
What is the InChIKey of (Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal?
The InChIKey is WQRNJNZZRRKJFT-HYXAFXHYSA-N. The full InChI is InChI=1S/C8H12O4/c9-6-4-2-1-3-5-8-10-7-11-12-8/h3,5-6,8H,1-2,4,7H2/b5-3-.
What are the key properties of (Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal?
(Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal has a molecular weight of 172.18 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-(1,2,4-trioxolan-3-yl)hex-5-enal is sourced from PubChem (CID 10877588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).