1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal

C17H32O3 — CID 87601057

IUPAC1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal
SMILESCC/C(C)=C/CC/C(C)=C/CCC=O.COC(C)OC
InChIInChI=1S/C13H22O.C4H10O2/c1-4-12(2)9-7-10-13(3)8-5-6-11-14;1-4(5-2)6-3/h8-9,11H,4-7,10H2,1-3H3;4H,1-3H3/b12-9+,13-8+;
InChIKeyLMKAJZOOMYXXDU-IWXBLXEXSA-N
MW284.44 g/mol
LogP4.67
Rot. Bonds9

About 1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal

1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal (PubChem CID 87601057) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal.

Molecular Properties

Compound Name1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal
PubChem CID87601057
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal
SMILESCC/C(C)=C/CC/C(C)=C/CCC=O.COC(C)OC
InChIInChI=1S/C13H22O.C4H10O2/c1-4-12(2)9-7-10-13(3)8-5-6-11-14;1-4(5-2)6-3/h8-9,11H,4-7,10H2,1-3H3;4H,1-3H3/b12-9+,13-8+;
InChIKeyLMKAJZOOMYXXDU-IWXBLXEXSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal?
The IUPAC name of 1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal (CID 87601057) is 1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal.
What is the SMILES notation for 1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal?
The canonical SMILES for 1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal is CC/C(C)=C/CC/C(C)=C/CCC=O.COC(C)OC.
What is the InChIKey of 1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal?
The InChIKey is LMKAJZOOMYXXDU-IWXBLXEXSA-N. The full InChI is InChI=1S/C13H22O.C4H10O2/c1-4-12(2)9-7-10-13(3)8-5-6-11-14;1-4(5-2)6-3/h8-9,11H,4-7,10H2,1-3H3;4H,1-3H3/b12-9+,13-8+;.
What are the key properties of 1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal?
1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal has a molecular weight of 284.44 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyethane;(4E,8E)-5,9-dimethylundeca-4,8-dienal is sourced from PubChem (CID 87601057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).