ethyl (Z)-17-[(dimethylamino)methyl]tetracos-7-enoate

C29H57NO2 — CID 71678982

IUPACethyl (Z)-17-[(dimethylamino)methyl]tetracos-7-enoate
SMILESCCCCCCCC(CCCCCCCC/C=C\CCCCCC(=O)OCC)CN(C)C
InChIInChI=1S/C29H57NO2/c1-5-7-8-18-21-24-28(27-30(3)4)25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29(31)32-6-2/h11,13,28H,5-10,12,14-27H2,1-4H3/b13-11-
InChIKeyHGAPJWXOWIFCFY-QBFSEMIESA-N
MW451.78 g/mol
LogP8.72
Rot. Bonds24

About ethyl (Z)-17-[(dimethylamino)methyl]tetracos-7-enoate

ethyl (Z)-17-[(dimethylamino)methyl]tetracos-7-enoate (PubChem CID 71678982) has the molecular formula C29H57NO2 and a molecular weight of 451.78 g/mol. Its IUPAC name is ethyl (Z)-17-[(dimethylamino)methyl]tetracos-7-enoate.

Molecular Properties

Compound Nameethyl (Z)-17-[(dimethylamino)methyl]tetracos-7-enoate
PubChem CID71678982
Molecular FormulaC29H57NO2
Molecular Weight451.78 g/mol
Exact Mass451.44
IUPAC Nameethyl (Z)-17-[(dimethylamino)methyl]tetracos-7-enoate
SMILESCCCCCCCC(CCCCCCCC/C=C\CCCCCC(=O)OCC)CN(C)C
InChIInChI=1S/C29H57NO2/c1-5-7-8-18-21-24-28(27-30(3)4)25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29(31)32-6-2/h11,13,28H,5-10,12,14-27H2,1-4H3/b13-11-
InChIKeyHGAPJWXOWIFCFY-QBFSEMIESA-N
XLogP8.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 58.72
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]tetracos-7-enoate?
The IUPAC name of ethyl (Z)-17-[(dimethylamino)methyl]tetracos-7-enoate (CID 71678982) is ethyl (Z)-17-[(dimethylamino)methyl]tetracos-7-enoate.
What is the SMILES notation for ethyl (Z)-17-[(dimethylamino)methyl]tetracos-7-enoate?
The canonical SMILES for ethyl (Z)-17-[(dimethylamino)methyl]tetracos-7-enoate is CCCCCCCC(CCCCCCCC/C=C\CCCCCC(=O)OCC)CN(C)C.
What is the InChIKey of ethyl (Z)-17-[(dimethylamino)methyl]tetracos-7-enoate?
The InChIKey is HGAPJWXOWIFCFY-QBFSEMIESA-N. The full InChI is InChI=1S/C29H57NO2/c1-5-7-8-18-21-24-28(27-30(3)4)25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29(31)32-6-2/h11,13,28H,5-10,12,14-27H2,1-4H3/b13-11-.
What are the key properties of ethyl (Z)-17-[(dimethylamino)methyl]tetracos-7-enoate?
ethyl (Z)-17-[(dimethylamino)methyl]tetracos-7-enoate has a molecular weight of 451.78 g/mol, XLogP of 8.72, 24 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]tetracos-7-enoate is sourced from PubChem (CID 71678982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).