(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal

C11H18O3 — CID 88844707

IUPAC(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal
SMILESCCOC(/C=C/C(C)=C/C=O)OCC
InChIInChI=1S/C11H18O3/c1-4-13-11(14-5-2)7-6-10(3)8-9-12/h6-9,11H,4-5H2,1-3H3/b7-6+,10-8+
InChIKeyITUAKMVDTGLSRK-LQPGMRSMSA-N
MW198.26 g/mol
LogP2.09
Rot. Bonds7

About (2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal

(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal (PubChem CID 88844707) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal
PubChem CID88844707
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal
SMILESCCOC(/C=C/C(C)=C/C=O)OCC
InChIInChI=1S/C11H18O3/c1-4-13-11(14-5-2)7-6-10(3)8-9-12/h6-9,11H,4-5H2,1-3H3/b7-6+,10-8+
InChIKeyITUAKMVDTGLSRK-LQPGMRSMSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.09
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal?
The IUPAC name of (2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal (CID 88844707) is (2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal.
What is the SMILES notation for (2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal?
The canonical SMILES for (2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal is CCOC(/C=C/C(C)=C/C=O)OCC.
What is the InChIKey of (2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal?
The InChIKey is ITUAKMVDTGLSRK-LQPGMRSMSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-13-11(14-5-2)7-6-10(3)8-9-12/h6-9,11H,4-5H2,1-3H3/b7-6+,10-8+.
What are the key properties of (2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal?
(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal has a molecular weight of 198.26 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienal is sourced from PubChem (CID 88844707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).