(2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal

C14H22O3 — CID 88794074

IUPAC(2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal
SMILESCCOC(OCC)/C(C)=C/C=C/C(C)=C/C=O
InChIInChI=1S/C14H22O3/c1-5-16-14(17-6-2)13(4)9-7-8-12(3)10-11-15/h7-11,14H,5-6H2,1-4H3/b8-7+,12-10+,13-9+
InChIKeyPCYSRECLJVMEPX-YLQIKPOOSA-N
MW238.33 g/mol
LogP3.03
Rot. Bonds8

About (2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal

(2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal (PubChem CID 88794074) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal.

Molecular Properties

Compound Name(2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal
PubChem CID88794074
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal
SMILESCCOC(OCC)/C(C)=C/C=C/C(C)=C/C=O
InChIInChI=1S/C14H22O3/c1-5-16-14(17-6-2)13(4)9-7-8-12(3)10-11-15/h7-11,14H,5-6H2,1-4H3/b8-7+,12-10+,13-9+
InChIKeyPCYSRECLJVMEPX-YLQIKPOOSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.03
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,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal?
The IUPAC name of (2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal (CID 88794074) is (2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal.
What is the SMILES notation for (2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal?
The canonical SMILES for (2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal is CCOC(OCC)/C(C)=C/C=C/C(C)=C/C=O.
What is the InChIKey of (2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal?
The InChIKey is PCYSRECLJVMEPX-YLQIKPOOSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-16-14(17-6-2)13(4)9-7-8-12(3)10-11-15/h7-11,14H,5-6H2,1-4H3/b8-7+,12-10+,13-9+.
What are the key properties of (2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal?
(2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal has a molecular weight of 238.33 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-8,8-diethoxy-3,7-dimethylocta-2,4,6-trienal is sourced from PubChem (CID 88794074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).