(E)-2-ethylhex-2-enal

C8H14O — CID 5354264

IUPAC(E)-2-ethylhex-2-enal
SMILESCCC/C=C(/C=O)CC
InChIInChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6+
InChIKeyPYLMCYQHBRSDND-SOFGYWHQSA-N
MW126.20 g/mol
LogP2.32
Rot. Bonds4

About (E)-2-ethylhex-2-enal

(E)-2-ethylhex-2-enal (PubChem CID 5354264) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is (E)-2-ethylhex-2-enal.

Molecular Properties

Compound Name(E)-2-ethylhex-2-enal
PubChem CID5354264
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name(E)-2-ethylhex-2-enal
SMILESCCC/C=C(/C=O)CC
InChIInChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6+
InChIKeyPYLMCYQHBRSDND-SOFGYWHQSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethylhex-2-enal?
The IUPAC name of (E)-2-ethylhex-2-enal (CID 5354264) is (E)-2-ethylhex-2-enal.
What is the SMILES notation for (E)-2-ethylhex-2-enal?
The canonical SMILES for (E)-2-ethylhex-2-enal is CCC/C=C(/C=O)CC.
What is the InChIKey of (E)-2-ethylhex-2-enal?
The InChIKey is PYLMCYQHBRSDND-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6+.
What are the key properties of (E)-2-ethylhex-2-enal?
(E)-2-ethylhex-2-enal has a molecular weight of 126.20 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethylhex-2-enal is sourced from PubChem (CID 5354264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).