5-ethoxyocta-2,6-dienal

C10H16O2 — CID 71324887

IUPAC5-ethoxyocta-2,6-dienal
SMILESCC=CC(CC=CC=O)OCC
InChIInChI=1S/C10H16O2/c1-3-7-10(12-4-2)8-5-6-9-11/h3,5-7,9-10H,4,8H2,1-2H3
InChIKeyBJPHXXICLPAHST-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.11
Rot. Bonds6

About 5-ethoxyocta-2,6-dienal

5-ethoxyocta-2,6-dienal (PubChem CID 71324887) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-ethoxyocta-2,6-dienal.

Molecular Properties

Compound Name5-ethoxyocta-2,6-dienal
PubChem CID71324887
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name5-ethoxyocta-2,6-dienal
SMILESCC=CC(CC=CC=O)OCC
InChIInChI=1S/C10H16O2/c1-3-7-10(12-4-2)8-5-6-9-11/h3,5-7,9-10H,4,8H2,1-2H3
InChIKeyBJPHXXICLPAHST-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(2E,6E)-5-propan-2-yloxyocta-2,6-dienal
CID 121216706
(E)-but-2-enal;(E)-1,1-diethoxybut-2-ene
CID 86760888
1-bromo-1-ethoxybut-2-ene
CID 57041040
4-ethylsulfanylbut-2-enal
CID 175388020
(E)-pent-2-enal
CID 5364752
5-methoxy-6-methylhept-2-enal
CID 91416710
(E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal
CID 88980070
(2E)-5-[tert-butyl(dimethyl)silyl]oxyhepta-2,6-dienal
CID 101352532
5-methoxydec-2-enal
CID 71373552
(E)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enal
CID 5371565
(E)-5-phenylhept-2-enal
CID 122379804
2-ethoxy-2-fluoroacetaldehyde
CID 89127218

Frequently Asked Questions

What is the IUPAC name of 5-ethoxyocta-2,6-dienal?
The IUPAC name of 5-ethoxyocta-2,6-dienal (CID 71324887) is 5-ethoxyocta-2,6-dienal.
What is the SMILES notation for 5-ethoxyocta-2,6-dienal?
The canonical SMILES for 5-ethoxyocta-2,6-dienal is CC=CC(CC=CC=O)OCC.
What is the InChIKey of 5-ethoxyocta-2,6-dienal?
The InChIKey is BJPHXXICLPAHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-7-10(12-4-2)8-5-6-9-11/h3,5-7,9-10H,4,8H2,1-2H3.
What are the key properties of 5-ethoxyocta-2,6-dienal?
5-ethoxyocta-2,6-dienal has a molecular weight of 168.24 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxyocta-2,6-dienal is sourced from PubChem (CID 71324887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).