ethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal

C13H25NO — CID 143360432

IUPACethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal
SMILESCC.CCN(C)CC/C=C\C=C/CC=O
InChIInChI=1S/C11H19NO.C2H6/c1-3-12(2)10-8-6-4-5-7-9-11-13;1-2/h4-7,11H,3,8-10H2,1-2H3;1-2H3/b6-4-,7-5-;
InChIKeyLLGYUDYSMXDSCR-ISOJEIHBSA-N
MW211.35 g/mol
LogP3.06
Rot. Bonds7

About ethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal

ethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal (PubChem CID 143360432) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is ethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal.

Molecular Properties

Compound Nameethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal
PubChem CID143360432
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Nameethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal
SMILESCC.CCN(C)CC/C=C\C=C/CC=O
InChIInChI=1S/C11H19NO.C2H6/c1-3-12(2)10-8-6-4-5-7-9-11-13;1-2/h4-7,11H,3,8-10H2,1-2H3;1-2H3/b6-4-,7-5-;
InChIKeyLLGYUDYSMXDSCR-ISOJEIHBSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal?
The IUPAC name of ethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal (CID 143360432) is ethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal.
What is the SMILES notation for ethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal?
The canonical SMILES for ethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal is CC.CCN(C)CC/C=C\C=C/CC=O.
What is the InChIKey of ethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal?
The InChIKey is LLGYUDYSMXDSCR-ISOJEIHBSA-N. The full InChI is InChI=1S/C11H19NO.C2H6/c1-3-12(2)10-8-6-4-5-7-9-11-13;1-2/h4-7,11H,3,8-10H2,1-2H3;1-2H3/b6-4-,7-5-;.
What are the key properties of ethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal?
ethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal has a molecular weight of 211.35 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z)-8-[ethyl(methyl)amino]octa-3,5-dienal is sourced from PubChem (CID 143360432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).