[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate

C25H48N2O2 — CID 10076460

IUPAC[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CN1CCN(C)CC1
InChIInChI=1S/C25H48N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-25(28)24-27-21-19-26(2)20-22-27/h10-11H,3-9,12-24H2,1-2H3/b11-10-
InChIKeyLDNGSOWXNZSPSG-KHPPLWFESA-N
MW408.67 g/mol
LogP5.81
Rot. Bonds18

About [(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate

[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate (PubChem CID 10076460) has the molecular formula C25H48N2O2 and a molecular weight of 408.67 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate
PubChem CID10076460
Molecular FormulaC25H48N2O2
Molecular Weight408.67 g/mol
Exact Mass408.37
IUPAC Name[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CN1CCN(C)CC1
InChIInChI=1S/C25H48N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-25(28)24-27-21-19-26(2)20-22-27/h10-11H,3-9,12-24H2,1-2H3/b11-10-
InChIKeyLDNGSOWXNZSPSG-KHPPLWFESA-N
XLogP5.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 2-pyrrolidin-1-ylacetate
CID 142497069
1-O-[2-(4-methylpiperazin-1-yl)acetyl] 4-O-octadecyl 2,3-dihydroxybutanedioate
CID 174476116
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
[(E)-hexadec-5-enyl] propanoate
CID 23434883
[(Z)-octadec-9-enyl] 2-(methylamino)acetate
CID 6436362
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
dodecyl (Z)-triacont-12-enoate
CID 170849367
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895
tridecyl (E)-octadec-10-enoate
CID 21291241

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate?
The IUPAC name of [(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate (CID 10076460) is [(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate?
The canonical SMILES for [(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CN1CCN(C)CC1.
What is the InChIKey of [(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate?
The InChIKey is LDNGSOWXNZSPSG-KHPPLWFESA-N. The full InChI is InChI=1S/C25H48N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-25(28)24-27-21-19-26(2)20-22-27/h10-11H,3-9,12-24H2,1-2H3/b11-10-.
What are the key properties of [(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate?
[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate has a molecular weight of 408.67 g/mol, XLogP of 5.81, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate is sourced from PubChem (CID 10076460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).