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

C14H27NO — CID 143353175

IUPACethane;(3Z,5Z)-8-[methyl(propyl)amino]octa-3,5-dienal
SMILESCC.CCCN(C)CC/C=C\C=C/CC=O
InChIInChI=1S/C12H21NO.C2H6/c1-3-10-13(2)11-8-6-4-5-7-9-12-14;1-2/h4-7,12H,3,8-11H2,1-2H3;1-2H3/b6-4-,7-5-;
InChIKeyIVYYURYEOFVLOY-ISOJEIHBSA-N
MW225.38 g/mol
LogP3.45
Rot. Bonds8

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

ethane;(3Z,5Z)-8-[methyl(propyl)amino]octa-3,5-dienal (PubChem CID 143353175) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is ethane;(3Z,5Z)-8-[methyl(propyl)amino]octa-3,5-dienal.

Molecular Properties

Compound Nameethane;(3Z,5Z)-8-[methyl(propyl)amino]octa-3,5-dienal
PubChem CID143353175
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Nameethane;(3Z,5Z)-8-[methyl(propyl)amino]octa-3,5-dienal
SMILESCC.CCCN(C)CC/C=C\C=C/CC=O
InChIInChI=1S/C12H21NO.C2H6/c1-3-10-13(2)11-8-6-4-5-7-9-12-14;1-2/h4-7,12H,3,8-11H2,1-2H3;1-2H3/b6-4-,7-5-;
InChIKeyIVYYURYEOFVLOY-ISOJEIHBSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.45
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-[methyl(propyl)amino]octa-3,5-dienal?
The IUPAC name of ethane;(3Z,5Z)-8-[methyl(propyl)amino]octa-3,5-dienal (CID 143353175) is ethane;(3Z,5Z)-8-[methyl(propyl)amino]octa-3,5-dienal.
What is the SMILES notation for ethane;(3Z,5Z)-8-[methyl(propyl)amino]octa-3,5-dienal?
The canonical SMILES for ethane;(3Z,5Z)-8-[methyl(propyl)amino]octa-3,5-dienal is CC.CCCN(C)CC/C=C\C=C/CC=O.
What is the InChIKey of ethane;(3Z,5Z)-8-[methyl(propyl)amino]octa-3,5-dienal?
The InChIKey is IVYYURYEOFVLOY-ISOJEIHBSA-N. The full InChI is InChI=1S/C12H21NO.C2H6/c1-3-10-13(2)11-8-6-4-5-7-9-12-14;1-2/h4-7,12H,3,8-11H2,1-2H3;1-2H3/b6-4-,7-5-;.
What are the key properties of ethane;(3Z,5Z)-8-[methyl(propyl)amino]octa-3,5-dienal?
ethane;(3Z,5Z)-8-[methyl(propyl)amino]octa-3,5-dienal has a molecular weight of 225.38 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z)-8-[methyl(propyl)amino]octa-3,5-dienal is sourced from PubChem (CID 143353175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).