(2E,6E)-5-propan-2-yloxyocta-2,6-dienal

C11H18O2 — CID 121216706

IUPAC(2E,6E)-5-propan-2-yloxyocta-2,6-dienal
SMILESC/C=C/C(C/C=C/C=O)OC(C)C
InChIInChI=1S/C11H18O2/c1-4-7-11(13-10(2)3)8-5-6-9-12/h4-7,9-11H,8H2,1-3H3/b6-5+,7-4+
InChIKeyBOMWSSDHUAIJIW-HVUXDCMCSA-N
MW182.26 g/mol
LogP2.50
Rot. Bonds6

About (2E,6E)-5-propan-2-yloxyocta-2,6-dienal

(2E,6E)-5-propan-2-yloxyocta-2,6-dienal (PubChem CID 121216706) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2E,6E)-5-propan-2-yloxyocta-2,6-dienal.

Molecular Properties

Compound Name(2E,6E)-5-propan-2-yloxyocta-2,6-dienal
PubChem CID121216706
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2E,6E)-5-propan-2-yloxyocta-2,6-dienal
SMILESC/C=C/C(C/C=C/C=O)OC(C)C
InChIInChI=1S/C11H18O2/c1-4-7-11(13-10(2)3)8-5-6-9-12/h4-7,9-11H,8H2,1-3H3/b6-5+,7-4+
InChIKeyBOMWSSDHUAIJIW-HVUXDCMCSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.50
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

5-ethoxyocta-2,6-dienal
CID 71324887
5-methoxy-6-methylhept-2-enal
CID 91416710
(E)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enal
CID 5371565
4-(1-hydroxyethoxy)pent-2-enal
CID 123901188
5-methoxy-7,8-dimethylnon-2-enal
CID 91218827
(2E)-5-[tert-butyl(dimethyl)silyl]oxyhepta-2,6-dienal
CID 101352532
(E)-but-2-enal;(E)-1,1-diethoxybut-2-ene
CID 86760888
4-oxo-3-propan-2-yloxybutanoic acid
CID 177019127
4,8-dimethylnona-2,6-diene
CID 54128177
7-methylocta-2,4-diene
CID 519923
(E)-5-hydroxy-6-methyldec-2-enal
CID 87291408
(E)-pent-2-enal
CID 5364752

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-5-propan-2-yloxyocta-2,6-dienal?
The IUPAC name of (2E,6E)-5-propan-2-yloxyocta-2,6-dienal (CID 121216706) is (2E,6E)-5-propan-2-yloxyocta-2,6-dienal.
What is the SMILES notation for (2E,6E)-5-propan-2-yloxyocta-2,6-dienal?
The canonical SMILES for (2E,6E)-5-propan-2-yloxyocta-2,6-dienal is C/C=C/C(C/C=C/C=O)OC(C)C.
What is the InChIKey of (2E,6E)-5-propan-2-yloxyocta-2,6-dienal?
The InChIKey is BOMWSSDHUAIJIW-HVUXDCMCSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-7-11(13-10(2)3)8-5-6-9-12/h4-7,9-11H,8H2,1-3H3/b6-5+,7-4+.
What are the key properties of (2E,6E)-5-propan-2-yloxyocta-2,6-dienal?
(2E,6E)-5-propan-2-yloxyocta-2,6-dienal has a molecular weight of 182.26 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-5-propan-2-yloxyocta-2,6-dienal is sourced from PubChem (CID 121216706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).