(2E)-4-ethyl-3,7-dimethylocta-2,6-dienal

C12H20O — CID 21494683

IUPAC(2E)-4-ethyl-3,7-dimethylocta-2,6-dienal
SMILESCCC(CC=C(C)C)/C(C)=C/C=O
InChIInChI=1S/C12H20O/c1-5-12(7-6-10(2)3)11(4)8-9-13/h6,8-9,12H,5,7H2,1-4H3/b11-8+
InChIKeyYLXMOCBCKZJIDU-DHZHZOJOSA-N
MW180.29 g/mol
LogP3.51
Rot. Bonds5

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

(2E)-4-ethyl-3,7-dimethylocta-2,6-dienal (PubChem CID 21494683) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (2E)-4-ethyl-3,7-dimethylocta-2,6-dienal.

Molecular Properties

Compound Name(2E)-4-ethyl-3,7-dimethylocta-2,6-dienal
PubChem CID21494683
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(2E)-4-ethyl-3,7-dimethylocta-2,6-dienal
SMILESCCC(CC=C(C)C)/C(C)=C/C=O
InChIInChI=1S/C12H20O/c1-5-12(7-6-10(2)3)11(4)8-9-13/h6,8-9,12H,5,7H2,1-4H3/b11-8+
InChIKeyYLXMOCBCKZJIDU-DHZHZOJOSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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)-4-ethyl-3,7-dimethylocta-2,6-dienal?
The IUPAC name of (2E)-4-ethyl-3,7-dimethylocta-2,6-dienal (CID 21494683) is (2E)-4-ethyl-3,7-dimethylocta-2,6-dienal.
What is the SMILES notation for (2E)-4-ethyl-3,7-dimethylocta-2,6-dienal?
The canonical SMILES for (2E)-4-ethyl-3,7-dimethylocta-2,6-dienal is CCC(CC=C(C)C)/C(C)=C/C=O.
What is the InChIKey of (2E)-4-ethyl-3,7-dimethylocta-2,6-dienal?
The InChIKey is YLXMOCBCKZJIDU-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H20O/c1-5-12(7-6-10(2)3)11(4)8-9-13/h6,8-9,12H,5,7H2,1-4H3/b11-8+.
What are the key properties of (2E)-4-ethyl-3,7-dimethylocta-2,6-dienal?
(2E)-4-ethyl-3,7-dimethylocta-2,6-dienal has a molecular weight of 180.29 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-ethyl-3,7-dimethylocta-2,6-dienal is sourced from PubChem (CID 21494683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).