ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate

C25H36O2S — CID 71098095

IUPACethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate
SMILESCC/C=C\C1(/C=C\C/C=C\C/C=C\CC(SCC)C(=O)OCC)C=CCC=C1
InChIInChI=1S/C25H36O2S/c1-4-7-19-25(21-16-13-17-22-25)20-15-12-10-8-9-11-14-18-23(28-6-3)24(26)27-5-2/h7-8,10-11,14-17,19-23H,4-6,9,12-13,18H2,1-3H3/b10-8-,14-11-,19-7-,20-15-
InChIKeyUUTGSVNHNLDBAU-ZABMCVDOSA-N
MW400.63 g/mol
LogP6.98
Rot. Bonds13

About ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate

ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate (PubChem CID 71098095) has the molecular formula C25H36O2S and a molecular weight of 400.63 g/mol. Its IUPAC name is ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate.

Molecular Properties

Compound Nameethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate
PubChem CID71098095
Molecular FormulaC25H36O2S
Molecular Weight400.63 g/mol
Exact Mass400.24
IUPAC Nameethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate
SMILESCC/C=C\C1(/C=C\C/C=C\C/C=C\CC(SCC)C(=O)OCC)C=CCC=C1
InChIInChI=1S/C25H36O2S/c1-4-7-19-25(21-16-13-17-22-25)20-15-12-10-8-9-11-14-18-23(28-6-3)24(26)27-5-2/h7-8,10-11,14-17,19-23H,4-6,9,12-13,18H2,1-3H3/b10-8-,14-11-,19-7-,20-15-
InChIKeyUUTGSVNHNLDBAU-ZABMCVDOSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate?
The IUPAC name of ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate (CID 71098095) is ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate.
What is the SMILES notation for ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate?
The canonical SMILES for ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate is CC/C=C\C1(/C=C\C/C=C\C/C=C\CC(SCC)C(=O)OCC)C=CCC=C1.
What is the InChIKey of ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate?
The InChIKey is UUTGSVNHNLDBAU-ZABMCVDOSA-N. The full InChI is InChI=1S/C25H36O2S/c1-4-7-19-25(21-16-13-17-22-25)20-15-12-10-8-9-11-14-18-23(28-6-3)24(26)27-5-2/h7-8,10-11,14-17,19-23H,4-6,9,12-13,18H2,1-3H3/b10-8-,14-11-,19-7-,20-15-.
What are the key properties of ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate?
ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate has a molecular weight of 400.63 g/mol, XLogP of 6.98, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z,7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-ethylsulfanylundeca-4,7,10-trienoate is sourced from PubChem (CID 71098095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).