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

C28H55NO2 — CID 71678983

IUPACethyl (Z)-17-[(dimethylamino)methyl]tricos-7-enoate
SMILESCCCCCCC(CCCCCCCC/C=C\CCCCCC(=O)OCC)CN(C)C
InChIInChI=1S/C28H55NO2/c1-5-7-8-20-23-27(26-29(3)4)24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28(30)31-6-2/h11,13,27H,5-10,12,14-26H2,1-4H3/b13-11-
InChIKeyUYSWYDJLIZQPGJ-QBFSEMIESA-N
MW437.75 g/mol
LogP8.33
Rot. Bonds23

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

ethyl (Z)-17-[(dimethylamino)methyl]tricos-7-enoate (PubChem CID 71678983) has the molecular formula C28H55NO2 and a molecular weight of 437.75 g/mol. Its IUPAC name is ethyl (Z)-17-[(dimethylamino)methyl]tricos-7-enoate.

Molecular Properties

Compound Nameethyl (Z)-17-[(dimethylamino)methyl]tricos-7-enoate
PubChem CID71678983
Molecular FormulaC28H55NO2
Molecular Weight437.75 g/mol
Exact Mass437.42
IUPAC Nameethyl (Z)-17-[(dimethylamino)methyl]tricos-7-enoate
SMILESCCCCCCC(CCCCCCCC/C=C\CCCCCC(=O)OCC)CN(C)C
InChIInChI=1S/C28H55NO2/c1-5-7-8-20-23-27(26-29(3)4)24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28(30)31-6-2/h11,13,27H,5-10,12,14-26H2,1-4H3/b13-11-
InChIKeyUYSWYDJLIZQPGJ-QBFSEMIESA-N
XLogP8.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.75
LogP ≤ 58.33
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]tricos-7-enoate?
The IUPAC name of ethyl (Z)-17-[(dimethylamino)methyl]tricos-7-enoate (CID 71678983) is ethyl (Z)-17-[(dimethylamino)methyl]tricos-7-enoate.
What is the SMILES notation for ethyl (Z)-17-[(dimethylamino)methyl]tricos-7-enoate?
The canonical SMILES for ethyl (Z)-17-[(dimethylamino)methyl]tricos-7-enoate is CCCCCCC(CCCCCCCC/C=C\CCCCCC(=O)OCC)CN(C)C.
What is the InChIKey of ethyl (Z)-17-[(dimethylamino)methyl]tricos-7-enoate?
The InChIKey is UYSWYDJLIZQPGJ-QBFSEMIESA-N. The full InChI is InChI=1S/C28H55NO2/c1-5-7-8-20-23-27(26-29(3)4)24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28(30)31-6-2/h11,13,27H,5-10,12,14-26H2,1-4H3/b13-11-.
What are the key properties of ethyl (Z)-17-[(dimethylamino)methyl]tricos-7-enoate?
ethyl (Z)-17-[(dimethylamino)methyl]tricos-7-enoate has a molecular weight of 437.75 g/mol, XLogP of 8.33, 23 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]tricos-7-enoate is sourced from PubChem (CID 71678983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).