acetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene

C29H44FNO — CID 145235127

IUPACacetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene
SMILESC=C.C=C(/C=C\C(=C)C(=C)/C=C(/F)C(=C)C(=C)/C=C\C(=C)CC)CC.CC=O.CN(C)C
InChIInChI=1S/C22H27F.C3H9N.C2H4O.C2H4/c1-9-16(3)11-13-18(5)20(7)15-22(23)21(8)19(6)14-12-17(4)10-2;1-4(2)3;1-2-3;1-2/h11-15H,3-10H2,1-2H3;1-3H3;2H,1H3;1-2H2/b13-11-,14-12-,22-15+;;;
InChIKeyBGRYBPKNODNFMP-MTCOMBDXSA-N
MW441.68 g/mol
LogP8.29
Rot. Bonds10

About acetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene

acetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene (PubChem CID 145235127) has the molecular formula C29H44FNO and a molecular weight of 441.68 g/mol. Its IUPAC name is acetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene.

Molecular Properties

Compound Nameacetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene
PubChem CID145235127
Molecular FormulaC29H44FNO
Molecular Weight441.68 g/mol
Exact Mass441.34
IUPAC Nameacetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene
SMILESC=C.C=C(/C=C\C(=C)C(=C)/C=C(/F)C(=C)C(=C)/C=C\C(=C)CC)CC.CC=O.CN(C)C
InChIInChI=1S/C22H27F.C3H9N.C2H4O.C2H4/c1-9-16(3)11-13-18(5)20(7)15-22(23)21(8)19(6)14-12-17(4)10-2;1-4(2)3;1-2-3;1-2/h11-15H,3-10H2,1-2H3;1-3H3;2H,1H3;1-2H2/b13-11-,14-12-,22-15+;;;
InChIKeyBGRYBPKNODNFMP-MTCOMBDXSA-N
XLogP8.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.68
LogP ≤ 58.29
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene?
The IUPAC name of acetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene (CID 145235127) is acetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene.
What is the SMILES notation for acetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene?
The canonical SMILES for acetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene is C=C.C=C(/C=C\C(=C)C(=C)/C=C(/F)C(=C)C(=C)/C=C\C(=C)CC)CC.CC=O.CN(C)C.
What is the InChIKey of acetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene?
The InChIKey is BGRYBPKNODNFMP-MTCOMBDXSA-N. The full InChI is InChI=1S/C22H27F.C3H9N.C2H4O.C2H4/c1-9-16(3)11-13-18(5)20(7)15-22(23)21(8)19(6)14-12-17(4)10-2;1-4(2)3;1-2-3;1-2/h11-15H,3-10H2,1-2H3;1-3H3;2H,1H3;1-2H2/b13-11-,14-12-,22-15+;;;.
What are the key properties of acetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene?
acetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene has a molecular weight of 441.68 g/mol, XLogP of 8.29, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N,N-dimethylmethanamine;ethene;(4Z,8E,12Z)-8-fluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene is sourced from PubChem (CID 145235127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).