(E)-6,6-dimethoxyhex-2-enal

C8H14O3 — CID 15635086

IUPAC(E)-6,6-dimethoxyhex-2-enal
SMILESCOC(CC/C=C/C=O)OC
InChIInChI=1S/C8H14O3/c1-10-8(11-2)6-4-3-5-7-9/h3,5,7-8H,4,6H2,1-2H3/b5-3+
InChIKeyIDJAHHFUWKDKKB-HWKANZROSA-N
MW158.20 g/mol
LogP1.14
Rot. Bonds6

About (E)-6,6-dimethoxyhex-2-enal

(E)-6,6-dimethoxyhex-2-enal (PubChem CID 15635086) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (E)-6,6-dimethoxyhex-2-enal.

Molecular Properties

Compound Name(E)-6,6-dimethoxyhex-2-enal
PubChem CID15635086
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(E)-6,6-dimethoxyhex-2-enal
SMILESCOC(CC/C=C/C=O)OC
InChIInChI=1S/C8H14O3/c1-10-8(11-2)6-4-3-5-7-9/h3,5,7-8H,4,6H2,1-2H3/b5-3+
InChIKeyIDJAHHFUWKDKKB-HWKANZROSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-6,6-dimethoxyhex-2-enal?
The IUPAC name of (E)-6,6-dimethoxyhex-2-enal (CID 15635086) is (E)-6,6-dimethoxyhex-2-enal.
What is the SMILES notation for (E)-6,6-dimethoxyhex-2-enal?
The canonical SMILES for (E)-6,6-dimethoxyhex-2-enal is COC(CC/C=C/C=O)OC.
What is the InChIKey of (E)-6,6-dimethoxyhex-2-enal?
The InChIKey is IDJAHHFUWKDKKB-HWKANZROSA-N. The full InChI is InChI=1S/C8H14O3/c1-10-8(11-2)6-4-3-5-7-9/h3,5,7-8H,4,6H2,1-2H3/b5-3+.
What are the key properties of (E)-6,6-dimethoxyhex-2-enal?
(E)-6,6-dimethoxyhex-2-enal has a molecular weight of 158.20 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-dimethoxyhex-2-enal is sourced from PubChem (CID 15635086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).