(2E)-3,4,4,7-tetramethylocta-2,6-dienal

C12H20O — CID 12813408

IUPAC(2E)-3,4,4,7-tetramethylocta-2,6-dienal
SMILESCC(C)=CCC(C)(C)/C(C)=C/C=O
InChIInChI=1S/C12H20O/c1-10(2)6-8-12(4,5)11(3)7-9-13/h6-7,9H,8H2,1-5H3/b11-7+
InChIKeyYPSUYSMTKJCUTO-YRNVUSSQSA-N
MW180.29 g/mol
LogP3.51
Rot. Bonds4

About (2E)-3,4,4,7-tetramethylocta-2,6-dienal

(2E)-3,4,4,7-tetramethylocta-2,6-dienal (PubChem CID 12813408) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (2E)-3,4,4,7-tetramethylocta-2,6-dienal.

Molecular Properties

Compound Name(2E)-3,4,4,7-tetramethylocta-2,6-dienal
PubChem CID12813408
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(2E)-3,4,4,7-tetramethylocta-2,6-dienal
SMILESCC(C)=CCC(C)(C)/C(C)=C/C=O
InChIInChI=1S/C12H20O/c1-10(2)6-8-12(4,5)11(3)7-9-13/h6-7,9H,8H2,1-5H3/b11-7+
InChIKeyYPSUYSMTKJCUTO-YRNVUSSQSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3,4,4,7-tetramethylocta-2,6-dienal?
The IUPAC name of (2E)-3,4,4,7-tetramethylocta-2,6-dienal (CID 12813408) is (2E)-3,4,4,7-tetramethylocta-2,6-dienal.
What is the SMILES notation for (2E)-3,4,4,7-tetramethylocta-2,6-dienal?
The canonical SMILES for (2E)-3,4,4,7-tetramethylocta-2,6-dienal is CC(C)=CCC(C)(C)/C(C)=C/C=O.
What is the InChIKey of (2E)-3,4,4,7-tetramethylocta-2,6-dienal?
The InChIKey is YPSUYSMTKJCUTO-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H20O/c1-10(2)6-8-12(4,5)11(3)7-9-13/h6-7,9H,8H2,1-5H3/b11-7+.
What are the key properties of (2E)-3,4,4,7-tetramethylocta-2,6-dienal?
(2E)-3,4,4,7-tetramethylocta-2,6-dienal has a molecular weight of 180.29 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,4,4,7-tetramethylocta-2,6-dienal is sourced from PubChem (CID 12813408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).