(4E)-octa-2,4-dienal

C8H12O — CID 175603405

IUPAC(4E)-octa-2,4-dienal
SMILESCCC/C=C/C=CC=O
InChIInChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6?
InChIKeyDVVATNQISMINCX-DBYMJTHYSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds4

About (4E)-octa-2,4-dienal

(4E)-octa-2,4-dienal (PubChem CID 175603405) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (4E)-octa-2,4-dienal.

Molecular Properties

Compound Name(4E)-octa-2,4-dienal
PubChem CID175603405
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(4E)-octa-2,4-dienal
SMILESCCC/C=C/C=CC=O
InChIInChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6?
InChIKeyDVVATNQISMINCX-DBYMJTHYSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 52.10
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-hex-2-enal
CID 158800846
(2Z)-deca-2,4-dienal
CID 87792972
icosa-2,4,6-trienal
CID 54359003
(2Z,4E)-heptadeca-2,4-dienal
CID 167495571
(2E,4E)-dodeca-2,4-dienal
CID 5367530
deca-2,4-dienal;ethanol
CID 173139337
dodec-2-enal;(E)-hex-2-enal
CID 159709120
(2E,4E,8Z,11Z)-tetradeca-2,4,8,11-tetraenal
CID 10081647
(2Z,4E)-octadeca-2,4,6,15-tetraenal
CID 175749162
(10E,12Z)-hexadeca-10,12-dienal
CID 10922550
deca-2,6-dien-4-ynal
CID 162929085
(2Z,4Z,6E)-deca-2,4,6-triene;ethane;methane
CID 178167851

Frequently Asked Questions

What is the IUPAC name of (4E)-octa-2,4-dienal?
The IUPAC name of (4E)-octa-2,4-dienal (CID 175603405) is (4E)-octa-2,4-dienal.
What is the SMILES notation for (4E)-octa-2,4-dienal?
The canonical SMILES for (4E)-octa-2,4-dienal is CCC/C=C/C=CC=O.
What is the InChIKey of (4E)-octa-2,4-dienal?
The InChIKey is DVVATNQISMINCX-DBYMJTHYSA-N. The full InChI is InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h4-8H,2-3H2,1H3/b5-4+,7-6?.
What are the key properties of (4E)-octa-2,4-dienal?
(4E)-octa-2,4-dienal has a molecular weight of 124.18 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-octa-2,4-dienal is sourced from PubChem (CID 175603405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).