(Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal

C9H14O4 — CID 10997743

IUPAC(Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal
SMILESO=CCC/C=C\CCC1OCOO1
InChIInChI=1S/C9H14O4/c10-7-5-3-1-2-4-6-9-11-8-12-13-9/h1-2,7,9H,3-6,8H2/b2-1-
InChIKeyRRMNWPXANBZQOI-UPHRSURJSA-N
MW186.21 g/mol
LogP1.56
Rot. Bonds6

About (Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal

(Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal (PubChem CID 10997743) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal.

Molecular Properties

Compound Name(Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal
PubChem CID10997743
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal
SMILESO=CCC/C=C\CCC1OCOO1
InChIInChI=1S/C9H14O4/c10-7-5-3-1-2-4-6-9-11-8-12-13-9/h1-2,7,9H,3-6,8H2/b2-1-
InChIKeyRRMNWPXANBZQOI-UPHRSURJSA-N
XLogP1.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.56
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)-5-(1,2,4-trioxolan-3-yl)pent-4-enal
CID 10888176
(Z)-6-(1,2,4-trioxolan-3-yl)hex-2-enal
CID 10942907
(Z)-5-(1,2,4-trioxolan-3-yl)pent-2-enal
CID 11062650
11-(1,3-Dioxolan-2-yl)undeca-4,8-dienal
CID 54528985
(4E,8E)-12-butoxy-12-hydroperoxydodeca-4,8-dienal
CID 117800352
(4E,8E)-12-hydroperoxy-12-propoxydodeca-4,8-dienal
CID 117800610
12-Butoxy-12-hydroperoxydodeca-4,8-dienal
CID 123615073
(4E,8E)-12-hydroperoxy-12-methoxydodeca-4,8-dienal
CID 144773974
12-Hydroperoxy-12-propoxydodeca-4,8-dienal
CID 154468064
(E)-6-(1,2,4-trioxolan-3-yl)hex-2-enal
CID 10931880
(E)-5-(1,2,4-trioxolan-3-yl)pent-2-enal
CID 11116314

Frequently Asked Questions

What is the IUPAC name of (Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal?
The IUPAC name of (Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal (CID 10997743) is (Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal.
What is the SMILES notation for (Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal?
The canonical SMILES for (Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal is O=CCC/C=C\CCC1OCOO1.
What is the InChIKey of (Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal?
The InChIKey is RRMNWPXANBZQOI-UPHRSURJSA-N. The full InChI is InChI=1S/C9H14O4/c10-7-5-3-1-2-4-6-9-11-8-12-13-9/h1-2,7,9H,3-6,8H2/b2-1-.
What are the key properties of (Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal?
(Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal has a molecular weight of 186.21 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-(1,2,4-trioxolan-3-yl)hept-4-enal is sourced from PubChem (CID 10997743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).