(2E)-octa-2,5-dienal

C8H12O — CID 152586701

IUPAC(2E)-octa-2,5-dienal
SMILESCCC=CC/C=C/C=O
InChIInChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h3-4,6-8H,2,5H2,1H3/b4-3?,7-6+
InChIKeyYUPOVSHIQPPPSA-HWNSXMLTSA-N
MW124.18 g/mol
LogP2.10
Rot. Bonds4

About (2E)-octa-2,5-dienal

(2E)-octa-2,5-dienal (PubChem CID 152586701) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (2E)-octa-2,5-dienal.

Molecular Properties

Compound Name(2E)-octa-2,5-dienal
PubChem CID152586701
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(2E)-octa-2,5-dienal
SMILESCCC=CC/C=C/C=O
InChIInChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h3-4,6-8H,2,5H2,1H3/b4-3?,7-6+
InChIKeyYUPOVSHIQPPPSA-HWNSXMLTSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenal
CID 10987375
(2Z,4Z,7Z)-deca-2,4,7-trienal
CID 146449298
(2E,4E,7E)-deca-2,4,7-trienal
CID 5283352
(2E,4E,7Z,10Z,13Z,16Z,19Z)-docosa-2,4,7,10,13,16,19-heptaenal
CID 87856507
(2E,7Z)-deca-2,4,7-trienal
CID 86595204
(E)-pent-2-enal
CID 5364752
(2E,4E,8Z,11Z)-tetradeca-2,4,8,11-tetraenal
CID 10081647
pentadeca-3,6,9,12-tetraene
CID 123748490
(2E)-nona-2,6-dienal
CID 6992048
henicosa-3,6,9,12,15,18-hexaenal
CID 123986237
(3Z,6Z)-nona-3,6-dienal
CID 5352808
(Z)-hex-3-enal
CID 162039404

Frequently Asked Questions

What is the IUPAC name of (2E)-octa-2,5-dienal?
The IUPAC name of (2E)-octa-2,5-dienal (CID 152586701) is (2E)-octa-2,5-dienal.
What is the SMILES notation for (2E)-octa-2,5-dienal?
The canonical SMILES for (2E)-octa-2,5-dienal is CCC=CC/C=C/C=O.
What is the InChIKey of (2E)-octa-2,5-dienal?
The InChIKey is YUPOVSHIQPPPSA-HWNSXMLTSA-N. The full InChI is InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h3-4,6-8H,2,5H2,1H3/b4-3?,7-6+.
What are the key properties of (2E)-octa-2,5-dienal?
(2E)-octa-2,5-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 (2E)-octa-2,5-dienal is sourced from PubChem (CID 152586701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).