2-ethylhex-2-enal

C8H14O — CID 12582

IUPAC2-ethylhex-2-enal
SMILESCCCC=C(C=O)CC
InChIInChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3
InChIKeyPYLMCYQHBRSDND-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.32
Rot. Bonds4

About 2-ethylhex-2-enal

2-ethylhex-2-enal (PubChem CID 12582) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 2-ethylhex-2-enal.

Molecular Properties

Compound Name2-ethylhex-2-enal
PubChem CID12582
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name2-ethylhex-2-enal
SMILESCCCC=C(C=O)CC
InChIInChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3
InChIKeyPYLMCYQHBRSDND-UHFFFAOYSA-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'}

Analyze 2-ethylhex-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Citral
CID 638011
Orange Oil
CID 62161
Farnesal
CID 68150
trans-2,cis-6-Nonadienal
CID 643731
Neral
CID 643779
alpha-Sinensal
CID 5281534
beta-SINENSAL
CID 5281535
2-Ethyl-3-propylacrolein
CID 5354264
(E)-2-Methyl-2-pentenal
CID 5319754
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienal
CID 5280598
2-Ethylidenehexanal
CID 5463946
2-Methyl-2-pentenal
CID 12177

Frequently Asked Questions

What is the IUPAC name of 2-ethylhex-2-enal?
The IUPAC name of 2-ethylhex-2-enal (CID 12582) is 2-ethylhex-2-enal.
What is the SMILES notation for 2-ethylhex-2-enal?
The canonical SMILES for 2-ethylhex-2-enal is CCCC=C(C=O)CC.
What is the InChIKey of 2-ethylhex-2-enal?
The InChIKey is PYLMCYQHBRSDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-ethylhex-2-enal?
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 2-ethylhex-2-enal is sourced from PubChem (CID 12582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).