(Z)-7-(1,2,4-trioxolan-3-yl)hept-6-enal

C9H14O4 — CID 134928379

IUPAC(Z)-7-(1,2,4-trioxolan-3-yl)hept-6-enal
SMILESO=CCCCC/C=C\C1OCOO1
InChIInChI=1S/C9H14O4/c10-7-5-3-1-2-4-6-9-11-8-12-13-9/h4,6-7,9H,1-3,5,8H2/b6-4-
InChIKeyDONZRZDMWJTAMT-XQRVVYSFSA-N
MW186.21 g/mol
LogP1.56
Rot. Bonds6

About (Z)-7-(1,2,4-trioxolan-3-yl)hept-6-enal

(Z)-7-(1,2,4-trioxolan-3-yl)hept-6-enal (PubChem CID 134928379) 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-6-enal.

Molecular Properties

Compound Name(Z)-7-(1,2,4-trioxolan-3-yl)hept-6-enal
PubChem CID134928379
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(Z)-7-(1,2,4-trioxolan-3-yl)hept-6-enal
SMILESO=CCCCC/C=C\C1OCOO1
InChIInChI=1S/C9H14O4/c10-7-5-3-1-2-4-6-9-11-8-12-13-9/h4,6-7,9H,1-3,5,8H2/b6-4-
InChIKeyDONZRZDMWJTAMT-XQRVVYSFSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-7-(1,2,4-trioxolan-3-yl)hept-6-enal?
The IUPAC name of (Z)-7-(1,2,4-trioxolan-3-yl)hept-6-enal (CID 134928379) is (Z)-7-(1,2,4-trioxolan-3-yl)hept-6-enal.
What is the SMILES notation for (Z)-7-(1,2,4-trioxolan-3-yl)hept-6-enal?
The canonical SMILES for (Z)-7-(1,2,4-trioxolan-3-yl)hept-6-enal is O=CCCCC/C=C\C1OCOO1.
What is the InChIKey of (Z)-7-(1,2,4-trioxolan-3-yl)hept-6-enal?
The InChIKey is DONZRZDMWJTAMT-XQRVVYSFSA-N. The full InChI is InChI=1S/C9H14O4/c10-7-5-3-1-2-4-6-9-11-8-12-13-9/h4,6-7,9H,1-3,5,8H2/b6-4-.
What are the key properties of (Z)-7-(1,2,4-trioxolan-3-yl)hept-6-enal?
(Z)-7-(1,2,4-trioxolan-3-yl)hept-6-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-6-enal is sourced from PubChem (CID 134928379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).