ethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate

C31H61NO2 — CID 71678984

IUPACethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate
SMILESCCCCCCCCCC(CCCCCC/C=C\CCCCCCCC(=O)OCC)CN(C)C
InChIInChI=1S/C31H61NO2/c1-5-7-8-9-17-20-23-26-30(29-32(3)4)27-24-21-18-15-13-11-10-12-14-16-19-22-25-28-31(33)34-6-2/h10-11,30H,5-9,12-29H2,1-4H3/b11-10-
InChIKeyDLFDJSIQNQFWQD-KHPPLWFESA-N
MW479.83 g/mol
LogP9.50
Rot. Bonds26

About ethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate

ethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate (PubChem CID 71678984) has the molecular formula C31H61NO2 and a molecular weight of 479.83 g/mol. Its IUPAC name is ethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate.

Molecular Properties

Compound Nameethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate
PubChem CID71678984
Molecular FormulaC31H61NO2
Molecular Weight479.83 g/mol
Exact Mass479.47
IUPAC Nameethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate
SMILESCCCCCCCCCC(CCCCCC/C=C\CCCCCCCC(=O)OCC)CN(C)C
InChIInChI=1S/C31H61NO2/c1-5-7-8-9-17-20-23-26-30(29-32(3)4)27-24-21-18-15-13-11-10-12-14-16-19-22-25-28-31(33)34-6-2/h10-11,30H,5-9,12-29H2,1-4H3/b11-10-
InChIKeyDLFDJSIQNQFWQD-KHPPLWFESA-N
XLogP9.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.83
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate?
The IUPAC name of ethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate (CID 71678984) is ethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate.
What is the SMILES notation for ethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate?
The canonical SMILES for ethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate is CCCCCCCCCC(CCCCCC/C=C\CCCCCCCC(=O)OCC)CN(C)C.
What is the InChIKey of ethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate?
The InChIKey is DLFDJSIQNQFWQD-KHPPLWFESA-N. The full InChI is InChI=1S/C31H61NO2/c1-5-7-8-9-17-20-23-26-30(29-32(3)4)27-24-21-18-15-13-11-10-12-14-16-19-22-25-28-31(33)34-6-2/h10-11,30H,5-9,12-29H2,1-4H3/b11-10-.
What are the key properties of ethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate?
ethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate has a molecular weight of 479.83 g/mol, XLogP of 9.50, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-17-[(dimethylamino)methyl]hexacos-9-enoate is sourced from PubChem (CID 71678984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).