4-ethenylocta-2,4,7-trienal

C10H12O — CID 123696871

IUPAC4-ethenylocta-2,4,7-trienal
SMILESC=CCC=C(C=C)C=CC=O
InChIInChI=1S/C10H12O/c1-3-5-7-10(4-2)8-6-9-11/h3-4,6-9H,1-2,5H2
InChIKeyXHVDHQVTTSNRNC-UHFFFAOYSA-N
MW148.20 g/mol
LogP2.43
Rot. Bonds5

About 4-ethenylocta-2,4,7-trienal

4-ethenylocta-2,4,7-trienal (PubChem CID 123696871) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 4-ethenylocta-2,4,7-trienal.

Molecular Properties

Compound Name4-ethenylocta-2,4,7-trienal
PubChem CID123696871
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name4-ethenylocta-2,4,7-trienal
SMILESC=CCC=C(C=C)C=CC=O
InChIInChI=1S/C10H12O/c1-3-5-7-10(4-2)8-6-9-11/h3-4,6-9H,1-2,5H2
InChIKeyXHVDHQVTTSNRNC-UHFFFAOYSA-N
XLogP2.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.43
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-4-ethenylhepta-2,4,6-trienal
CID 118145094
(2Z,4Z)-4-[(N-methyl-4-methylsulfanylanilino)methylidene]hexa-2,5-dienal
CID 129083665
(2Z)-hexa-2,5-dien-2-ol
CID 102117953
(2E)-2-ethenyl-6-methylhepta-2,5-dienal
CID 5369951
3-methylhepta-1,3,6-triene
CID 71444747
(2Z)-2-ethenylhexa-2,5-dienamide
CID 156540432
2-propan-2-ylhexa-2,5-dienal
CID 54147829
4-(hydroxymethylidene)deca-2,9-dienal
CID 24787710
3-ethenylocta-1,3,6-triene
CID 151118593
(4Z)-octa-1,4,7-trien-3-one
CID 134866608
but-3-enal;cobalt
CID 87178238
(2E)-tetradeca-2,13-dienal
CID 87269754

Frequently Asked Questions

What is the IUPAC name of 4-ethenylocta-2,4,7-trienal?
The IUPAC name of 4-ethenylocta-2,4,7-trienal (CID 123696871) is 4-ethenylocta-2,4,7-trienal.
What is the SMILES notation for 4-ethenylocta-2,4,7-trienal?
The canonical SMILES for 4-ethenylocta-2,4,7-trienal is C=CCC=C(C=C)C=CC=O.
What is the InChIKey of 4-ethenylocta-2,4,7-trienal?
The InChIKey is XHVDHQVTTSNRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-3-5-7-10(4-2)8-6-9-11/h3-4,6-9H,1-2,5H2.
What are the key properties of 4-ethenylocta-2,4,7-trienal?
4-ethenylocta-2,4,7-trienal has a molecular weight of 148.20 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylocta-2,4,7-trienal is sourced from PubChem (CID 123696871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).