(E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal

C12H20O — CID 88813397

IUPAC(E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal
SMILESC/C=C/CC(C=O)(/C=C/CC)CC
InChIInChI=1S/C12H20O/c1-4-7-9-12(6-3,11-13)10-8-5-2/h4,7-8,10-11H,5-6,9H2,1-3H3/b7-4+,10-8+
InChIKeyIZRJNOHWFREISM-DAAQNPAKSA-N
MW180.29 g/mol
LogP3.51
Rot. Bonds6

About (E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal

(E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal (PubChem CID 88813397) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal.

Molecular Properties

Compound Name(E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal
PubChem CID88813397
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal
SMILESC/C=C/CC(C=O)(/C=C/CC)CC
InChIInChI=1S/C12H20O/c1-4-7-9-12(6-3,11-13)10-8-5-2/h4,7-8,10-11H,5-6,9H2,1-3H3/b7-4+,10-8+
InChIKeyIZRJNOHWFREISM-DAAQNPAKSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal?
The IUPAC name of (E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal (CID 88813397) is (E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal.
What is the SMILES notation for (E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal?
The canonical SMILES for (E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal is C/C=C/CC(C=O)(/C=C/CC)CC.
What is the InChIKey of (E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal?
The InChIKey is IZRJNOHWFREISM-DAAQNPAKSA-N. The full InChI is InChI=1S/C12H20O/c1-4-7-9-12(6-3,11-13)10-8-5-2/h4,7-8,10-11H,5-6,9H2,1-3H3/b7-4+,10-8+.
What are the key properties of (E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal?
(E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal has a molecular weight of 180.29 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-but-2-enyl]-2-ethylhex-3-enal is sourced from PubChem (CID 88813397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).