ethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate

C20H32O2S — CID 71098204

IUPACethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate
SMILESCC/C=C\C1(CCCCCC(SC)C(=O)OCC)C=CCC=C1
InChIInChI=1S/C20H32O2S/c1-4-6-14-20(16-11-8-12-17-20)15-10-7-9-13-18(23-3)19(21)22-5-2/h6,11-12,14,16-18H,4-5,7-10,13,15H2,1-3H3/b14-6-
InChIKeyJEYAVQDVYVATDG-NSIKDUERSA-N
MW336.54 g/mol
LogP5.70
Rot. Bonds11

About ethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate

ethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate (PubChem CID 71098204) has the molecular formula C20H32O2S and a molecular weight of 336.54 g/mol. Its IUPAC name is ethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate.

Molecular Properties

Compound Nameethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate
PubChem CID71098204
Molecular FormulaC20H32O2S
Molecular Weight336.54 g/mol
Exact Mass336.21
IUPAC Nameethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate
SMILESCC/C=C\C1(CCCCCC(SC)C(=O)OCC)C=CCC=C1
InChIInChI=1S/C20H32O2S/c1-4-6-14-20(16-11-8-12-17-20)15-10-7-9-13-18(23-3)19(21)22-5-2/h6,11-12,14,16-18H,4-5,7-10,13,15H2,1-3H3/b14-6-
InChIKeyJEYAVQDVYVATDG-NSIKDUERSA-N
XLogP5.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 55.70
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

ethyl (7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 59187788
ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate
CID 72538142
ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate
CID 59187756
ethyl (7Z,10Z)-11-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methoxyundeca-7,10-dienoate
CID 71098212
ethyl 2-propylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 72538144
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
methyl 2-methylsulfanylhexanoate
CID 115659192
ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
CID 59187783
ethyl 2-methoxyoctadeca-9,12,15-trienoate
CID 72538133

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate?
The IUPAC name of ethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate (CID 71098204) is ethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate.
What is the SMILES notation for ethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate?
The canonical SMILES for ethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate is CC/C=C\C1(CCCCCC(SC)C(=O)OCC)C=CCC=C1.
What is the InChIKey of ethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate?
The InChIKey is JEYAVQDVYVATDG-NSIKDUERSA-N. The full InChI is InChI=1S/C20H32O2S/c1-4-6-14-20(16-11-8-12-17-20)15-10-7-9-13-18(23-3)19(21)22-5-2/h6,11-12,14,16-18H,4-5,7-10,13,15H2,1-3H3/b14-6-.
What are the key properties of ethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate?
ethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate has a molecular weight of 336.54 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1-[(Z)-but-1-enyl]cyclohexa-2,5-dien-1-yl]-2-methylsulfanylheptanoate is sourced from PubChem (CID 71098204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).