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

C30H59NO2 — CID 71678981

IUPACethyl (Z)-17-[(dimethylamino)methyl]pentacos-7-enoate
SMILESCCCCCCCCC(CCCCCCCC/C=C\CCCCCC(=O)OCC)CN(C)C
InChIInChI=1S/C30H59NO2/c1-5-7-8-9-19-22-25-29(28-31(3)4)26-23-20-17-15-13-11-10-12-14-16-18-21-24-27-30(32)33-6-2/h12,14,29H,5-11,13,15-28H2,1-4H3/b14-12-
InChIKeyWMHJPJFXJIKWNY-OWBHPGMISA-N
MW465.81 g/mol
LogP9.11
Rot. Bonds25

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

ethyl (Z)-17-[(dimethylamino)methyl]pentacos-7-enoate (PubChem CID 71678981) has the molecular formula C30H59NO2 and a molecular weight of 465.81 g/mol. Its IUPAC name is ethyl (Z)-17-[(dimethylamino)methyl]pentacos-7-enoate.

Molecular Properties

Compound Nameethyl (Z)-17-[(dimethylamino)methyl]pentacos-7-enoate
PubChem CID71678981
Molecular FormulaC30H59NO2
Molecular Weight465.81 g/mol
Exact Mass465.45
IUPAC Nameethyl (Z)-17-[(dimethylamino)methyl]pentacos-7-enoate
SMILESCCCCCCCCC(CCCCCCCC/C=C\CCCCCC(=O)OCC)CN(C)C
InChIInChI=1S/C30H59NO2/c1-5-7-8-9-19-22-25-29(28-31(3)4)26-23-20-17-15-13-11-10-12-14-16-18-21-24-27-30(32)33-6-2/h12,14,29H,5-11,13,15-28H2,1-4H3/b14-12-
InChIKeyWMHJPJFXJIKWNY-OWBHPGMISA-N
XLogP9.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.81
LogP ≤ 59.11
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-17-[(dimethylamino)methyl]pentacos-7-enoate?
The IUPAC name of ethyl (Z)-17-[(dimethylamino)methyl]pentacos-7-enoate (CID 71678981) is ethyl (Z)-17-[(dimethylamino)methyl]pentacos-7-enoate.
What is the SMILES notation for ethyl (Z)-17-[(dimethylamino)methyl]pentacos-7-enoate?
The canonical SMILES for ethyl (Z)-17-[(dimethylamino)methyl]pentacos-7-enoate is CCCCCCCCC(CCCCCCCC/C=C\CCCCCC(=O)OCC)CN(C)C.
What is the InChIKey of ethyl (Z)-17-[(dimethylamino)methyl]pentacos-7-enoate?
The InChIKey is WMHJPJFXJIKWNY-OWBHPGMISA-N. The full InChI is InChI=1S/C30H59NO2/c1-5-7-8-9-19-22-25-29(28-31(3)4)26-23-20-17-15-13-11-10-12-14-16-18-21-24-27-30(32)33-6-2/h12,14,29H,5-11,13,15-28H2,1-4H3/b14-12-.
What are the key properties of ethyl (Z)-17-[(dimethylamino)methyl]pentacos-7-enoate?
ethyl (Z)-17-[(dimethylamino)methyl]pentacos-7-enoate has a molecular weight of 465.81 g/mol, XLogP of 9.11, 25 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]pentacos-7-enoate is sourced from PubChem (CID 71678981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).