2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate

C20H34O6S — CID 59422685

IUPAC2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate
SMILESC=CCOCCOCCOC(=O)CCCCC(=O)CCCCCSC(C)=O
InChIInChI=1S/C20H34O6S/c1-3-12-24-13-14-25-15-16-26-20(23)11-7-6-10-19(22)9-5-4-8-17-27-18(2)21/h3H,1,4-17H2,2H3
InChIKeyAJCUHJJKPZURSN-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.72
Rot. Bonds19

About 2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate

2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate (PubChem CID 59422685) has the molecular formula C20H34O6S and a molecular weight of 402.55 g/mol. Its IUPAC name is 2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate.

Molecular Properties

Compound Name2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate
PubChem CID59422685
Molecular FormulaC20H34O6S
Molecular Weight402.55 g/mol
Exact Mass402.21
IUPAC Name2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate
SMILESC=CCOCCOCCOC(=O)CCCCC(=O)CCCCCSC(C)=O
InChIInChI=1S/C20H34O6S/c1-3-12-24-13-14-25-15-16-26-20(23)11-7-6-10-19(22)9-5-4-8-17-27-18(2)21/h3H,1,4-17H2,2H3
InChIKeyAJCUHJJKPZURSN-UHFFFAOYSA-N
XLogP3.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 11-acetylsulfanylundecanoate
CID 122387380
3-bromoprop-1-ene;N,N'-dicyclohexylmethanediimine;N,N-diethylethanamine;ethanethioic S-acid;2-(2-hydroxyethoxy)ethanol;2-(2-hydroxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-hydroxyethoxy)ethyl 6-oxoundec-10-enoate;methane;6-oxoundec-10-enoic acid;2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate;2-(2-prop-2-enoxyethoxy)ethyl 6-oxo-11-sulfanylundecanoate
CID 161402157
2-prop-2-enoxyethyl 4-prop-2-enoyloxybutanoate
CID 161381501
2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl acetate
CID 525183
2-(2-prop-2-enoxyethoxy)ethyl acetate
CID 525147
S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate
CID 59345691
3-bromoprop-1-ene;N,N-diethylethanamine;ethanethioic S-acid;S-[11-(2-hydroxyethoxy)undecyl] ethanethioate;11-(2-prop-2-enoxyethoxy)undecane-1-thiol;S-[11-(2-prop-2-enoxyethoxy)undecyl] ethanethioate;2-undec-10-enoxyethanol
CID 160786567
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate?
The IUPAC name of 2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate (CID 59422685) is 2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate.
What is the SMILES notation for 2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate?
The canonical SMILES for 2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate is C=CCOCCOCCOC(=O)CCCCC(=O)CCCCCSC(C)=O.
What is the InChIKey of 2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate?
The InChIKey is AJCUHJJKPZURSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6S/c1-3-12-24-13-14-25-15-16-26-20(23)11-7-6-10-19(22)9-5-4-8-17-27-18(2)21/h3H,1,4-17H2,2H3.
What are the key properties of 2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate?
2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate has a molecular weight of 402.55 g/mol, XLogP of 3.72, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enoxyethoxy)ethyl 11-acetylsulfanyl-6-oxoundecanoate is sourced from PubChem (CID 59422685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).