acetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane

C37H63NO — CID 145235158

IUPACacetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane
SMILESC=C(/C=C\C(=C)C(=C)/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)CC.CC=O.CCC.CNC
InChIInChI=1S/C30H44.C3H8.C2H7N.C2H4O/c1-12-22(4)15-17-24(6)25(7)19-20-27(9)29(11)30(14-3)21-28(10)26(8)18-16-23(5)13-2;2*1-3-2;1-2-3/h16,18-22,24H,5,7-15,17H2,1-4,6H3;3H2,1-2H3;3H,1-2H3;2H,1H3/b18-16-,20-19-,30-21-;;;
InChIKeyMGMGVHWQKINULM-GCQOKEPPSA-N
MW537.92 g/mol
LogP11.10
Rot. Bonds15

About acetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane

acetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane (PubChem CID 145235158) has the molecular formula C37H63NO and a molecular weight of 537.92 g/mol. Its IUPAC name is acetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane.

Molecular Properties

Compound Nameacetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane
PubChem CID145235158
Molecular FormulaC37H63NO
Molecular Weight537.92 g/mol
Exact Mass537.49
IUPAC Nameacetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane
SMILESC=C(/C=C\C(=C)C(=C)/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)CC.CC=O.CCC.CNC
InChIInChI=1S/C30H44.C3H8.C2H7N.C2H4O/c1-12-22(4)15-17-24(6)25(7)19-20-27(9)29(11)30(14-3)21-28(10)26(8)18-16-23(5)13-2;2*1-3-2;1-2-3/h16,18-22,24H,5,7-15,17H2,1-4,6H3;3H2,1-2H3;3H,1-2H3;2H,1H3/b18-16-,20-19-,30-21-;;;
InChIKeyMGMGVHWQKINULM-GCQOKEPPSA-N
XLogP11.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.92
LogP ≤ 511.10
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;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane?
The IUPAC name of acetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane (CID 145235158) is acetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane.
What is the SMILES notation for acetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane?
The canonical SMILES for acetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane is C=C(/C=C\C(=C)C(=C)/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)CC.CC=O.CCC.CNC.
What is the InChIKey of acetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane?
The InChIKey is MGMGVHWQKINULM-GCQOKEPPSA-N. The full InChI is InChI=1S/C30H44.C3H8.C2H7N.C2H4O/c1-12-22(4)15-17-24(6)25(7)19-20-27(9)29(11)30(14-3)21-28(10)26(8)18-16-23(5)13-2;2*1-3-2;1-2-3/h16,18-22,24H,5,7-15,17H2,1-4,6H3;3H2,1-2H3;3H,1-2H3;2H,1H3/b18-16-,20-19-,30-21-;;;.
What are the key properties of acetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane?
acetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane has a molecular weight of 537.92 g/mol, XLogP of 11.10, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(4Z,8Z,12Z)-9-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;N-methylmethanamine;propane is sourced from PubChem (CID 145235158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).