(E)-8,8-dimethoxyoct-2-enal

C10H18O3 — CID 15635096

IUPAC(E)-8,8-dimethoxyoct-2-enal
SMILESCOC(CCCC/C=C/C=O)OC
InChIInChI=1S/C10H18O3/c1-12-10(13-2)8-6-4-3-5-7-9-11/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5+
InChIKeyQCEXYTSPODVLSR-FNORWQNLSA-N
MW186.25 g/mol
LogP1.92
Rot. Bonds8

About (E)-8,8-dimethoxyoct-2-enal

(E)-8,8-dimethoxyoct-2-enal (PubChem CID 15635096) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (E)-8,8-dimethoxyoct-2-enal.

Molecular Properties

Compound Name(E)-8,8-dimethoxyoct-2-enal
PubChem CID15635096
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(E)-8,8-dimethoxyoct-2-enal
SMILESCOC(CCCC/C=C/C=O)OC
InChIInChI=1S/C10H18O3/c1-12-10(13-2)8-6-4-3-5-7-9-11/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5+
InChIKeyQCEXYTSPODVLSR-FNORWQNLSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.92
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-8,8-dimethoxyoct-2-enal?
The IUPAC name of (E)-8,8-dimethoxyoct-2-enal (CID 15635096) is (E)-8,8-dimethoxyoct-2-enal.
What is the SMILES notation for (E)-8,8-dimethoxyoct-2-enal?
The canonical SMILES for (E)-8,8-dimethoxyoct-2-enal is COC(CCCC/C=C/C=O)OC.
What is the InChIKey of (E)-8,8-dimethoxyoct-2-enal?
The InChIKey is QCEXYTSPODVLSR-FNORWQNLSA-N. The full InChI is InChI=1S/C10H18O3/c1-12-10(13-2)8-6-4-3-5-7-9-11/h5,7,9-10H,3-4,6,8H2,1-2H3/b7-5+.
What are the key properties of (E)-8,8-dimethoxyoct-2-enal?
(E)-8,8-dimethoxyoct-2-enal has a molecular weight of 186.25 g/mol, XLogP of 1.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8,8-dimethoxyoct-2-enal is sourced from PubChem (CID 15635096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).