3-ethoxy-2-methylhexa-2,4-dienal

C9H14O2 — CID 123538470

IUPAC3-ethoxy-2-methylhexa-2,4-dienal
SMILESCC=CC(OCC)=C(C)C=O
InChIInChI=1S/C9H14O2/c1-4-6-9(11-5-2)8(3)7-10/h4,6-7H,5H2,1-3H3
InChIKeyIPIHCBRAYPPZSW-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds4

About 3-ethoxy-2-methylhexa-2,4-dienal

3-ethoxy-2-methylhexa-2,4-dienal (PubChem CID 123538470) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-ethoxy-2-methylhexa-2,4-dienal.

Molecular Properties

Compound Name3-ethoxy-2-methylhexa-2,4-dienal
PubChem CID123538470
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-ethoxy-2-methylhexa-2,4-dienal
SMILESCC=CC(OCC)=C(C)C=O
InChIInChI=1S/C9H14O2/c1-4-6-9(11-5-2)8(3)7-10/h4,6-7H,5H2,1-3H3
InChIKeyIPIHCBRAYPPZSW-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 3-ethoxy-2-methylhexa-2,4-dienal?
The IUPAC name of 3-ethoxy-2-methylhexa-2,4-dienal (CID 123538470) is 3-ethoxy-2-methylhexa-2,4-dienal.
What is the SMILES notation for 3-ethoxy-2-methylhexa-2,4-dienal?
The canonical SMILES for 3-ethoxy-2-methylhexa-2,4-dienal is CC=CC(OCC)=C(C)C=O.
What is the InChIKey of 3-ethoxy-2-methylhexa-2,4-dienal?
The InChIKey is IPIHCBRAYPPZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-9(11-5-2)8(3)7-10/h4,6-7H,5H2,1-3H3.
What are the key properties of 3-ethoxy-2-methylhexa-2,4-dienal?
3-ethoxy-2-methylhexa-2,4-dienal has a molecular weight of 154.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methylhexa-2,4-dienal is sourced from PubChem (CID 123538470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).