(E)-7,7-dimethoxyhept-5-enal

C9H16O3 — CID 15635090

IUPAC(E)-7,7-dimethoxyhept-5-enal
SMILESCOC(/C=C/CCCC=O)OC
InChIInChI=1S/C9H16O3/c1-11-9(12-2)7-5-3-4-6-8-10/h5,7-9H,3-4,6H2,1-2H3/b7-5+
InChIKeyZLLDAWWGISHUFU-FNORWQNLSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds7

About (E)-7,7-dimethoxyhept-5-enal

(E)-7,7-dimethoxyhept-5-enal (PubChem CID 15635090) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (E)-7,7-dimethoxyhept-5-enal.

Molecular Properties

Compound Name(E)-7,7-dimethoxyhept-5-enal
PubChem CID15635090
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(E)-7,7-dimethoxyhept-5-enal
SMILESCOC(/C=C/CCCC=O)OC
InChIInChI=1S/C9H16O3/c1-11-9(12-2)7-5-3-4-6-8-10/h5,7-9H,3-4,6H2,1-2H3/b7-5+
InChIKeyZLLDAWWGISHUFU-FNORWQNLSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7,7-dimethoxyhept-5-enal?
The IUPAC name of (E)-7,7-dimethoxyhept-5-enal (CID 15635090) is (E)-7,7-dimethoxyhept-5-enal.
What is the SMILES notation for (E)-7,7-dimethoxyhept-5-enal?
The canonical SMILES for (E)-7,7-dimethoxyhept-5-enal is COC(/C=C/CCCC=O)OC.
What is the InChIKey of (E)-7,7-dimethoxyhept-5-enal?
The InChIKey is ZLLDAWWGISHUFU-FNORWQNLSA-N. The full InChI is InChI=1S/C9H16O3/c1-11-9(12-2)7-5-3-4-6-8-10/h5,7-9H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of (E)-7,7-dimethoxyhept-5-enal?
(E)-7,7-dimethoxyhept-5-enal has a molecular weight of 172.22 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7,7-dimethoxyhept-5-enal is sourced from PubChem (CID 15635090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).