acetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane

C35H57F2NO — CID 145235188

IUPACacetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane
SMILESC=C(/C=C(/F)C(=C)C(=C)/C(F)=C\C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)CC.CC=O.CCC.CNC
InChIInChI=1S/C28H38F2.C3H8.C2H7N.C2H4O/c1-11-19(3)13-14-21(5)22(6)15-16-23(7)24(8)18-28(30)26(10)25(9)27(29)17-20(4)12-2;2*1-3-2;1-2-3/h15-19,21H,4,6-14H2,1-3,5H3;3H2,1-2H3;3H,1-2H3;2H,1H3/b16-15-,27-17+,28-18+;;;
InChIKeyNITLOECPMNLELE-MZTODFQKSA-N
MW545.84 g/mol
LogP10.92
Rot. Bonds14

About acetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane

acetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane (PubChem CID 145235188) has the molecular formula C35H57F2NO and a molecular weight of 545.84 g/mol. Its IUPAC name is acetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane.

Molecular Properties

Compound Nameacetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane
PubChem CID145235188
Molecular FormulaC35H57F2NO
Molecular Weight545.84 g/mol
Exact Mass545.44
IUPAC Nameacetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane
SMILESC=C(/C=C(/F)C(=C)C(=C)/C(F)=C\C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)CC.CC=O.CCC.CNC
InChIInChI=1S/C28H38F2.C3H8.C2H7N.C2H4O/c1-11-19(3)13-14-21(5)22(6)15-16-23(7)24(8)18-28(30)26(10)25(9)27(29)17-20(4)12-2;2*1-3-2;1-2-3/h15-19,21H,4,6-14H2,1-3,5H3;3H2,1-2H3;3H,1-2H3;2H,1H3/b16-15-,27-17+,28-18+;;;
InChIKeyNITLOECPMNLELE-MZTODFQKSA-N
XLogP10.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.84
LogP ≤ 510.92
H-Bond Donors ≤ 51
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 acetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane?
The IUPAC name of acetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane (CID 145235188) is acetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane.
What is the SMILES notation for acetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane?
The canonical SMILES for acetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane is C=C(/C=C(/F)C(=C)C(=C)/C(F)=C\C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)CC.CC=O.CCC.CNC.
What is the InChIKey of acetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane?
The InChIKey is NITLOECPMNLELE-MZTODFQKSA-N. The full InChI is InChI=1S/C28H38F2.C3H8.C2H7N.C2H4O/c1-11-19(3)13-14-21(5)22(6)15-16-23(7)24(8)18-28(30)26(10)25(9)27(29)17-20(4)12-2;2*1-3-2;1-2-3/h15-19,21H,4,6-14H2,1-3,5H3;3H2,1-2H3;3H,1-2H3;2H,1H3/b16-15-,27-17+,28-18+;;;.
What are the key properties of acetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane?
acetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane has a molecular weight of 545.84 g/mol, XLogP of 10.92, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(4E,8E,12Z)-5,8-difluoro-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane is sourced from PubChem (CID 145235188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).