[3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate

C20H24O4S — CID 91712233

IUPAC[3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate
SMILESCCCCCCCC(=O)Oc1cccc(OC(=O)Cc2cccs2)c1
InChIInChI=1S/C20H24O4S/c1-2-3-4-5-6-12-19(21)23-16-9-7-10-17(14-16)24-20(22)15-18-11-8-13-25-18/h7-11,13-14H,2-6,12,15H2,1H3
InChIKeySUDQIZGUFHDMIJ-UHFFFAOYSA-N
MW360.48 g/mol
LogP5.16
Rot. Bonds10

About [3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate

[3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate (PubChem CID 91712233) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is [3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate.

Molecular Properties

Compound Name[3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate
PubChem CID91712233
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Name[3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate
SMILESCCCCCCCC(=O)Oc1cccc(OC(=O)Cc2cccs2)c1
InChIInChI=1S/C20H24O4S/c1-2-3-4-5-6-12-19(21)23-16-9-7-10-17(14-16)24-20(22)15-18-11-8-13-25-18/h7-11,13-14H,2-6,12,15H2,1H3
InChIKeySUDQIZGUFHDMIJ-UHFFFAOYSA-N
XLogP5.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-pentanoyloxyphenyl) hexanoate
CID 91704636
(3-methylphenyl) 2-thiophen-2-ylacetate
CID 532771
(3-carbonochloridoylphenyl) undecanoate
CID 141114189
decyl 2-thiophen-2-ylacetate
CID 566129
thiophen-2-ylmethyl dodecanoate
CID 139970081
(3-ethylphenyl) nonanoate
CID 91711448
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
phenyl triacontanoate
CID 54018873
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818

Frequently Asked Questions

What is the IUPAC name of [3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate?
The IUPAC name of [3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate (CID 91712233) is [3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate.
What is the SMILES notation for [3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate?
The canonical SMILES for [3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate is CCCCCCCC(=O)Oc1cccc(OC(=O)Cc2cccs2)c1.
What is the InChIKey of [3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate?
The InChIKey is SUDQIZGUFHDMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4S/c1-2-3-4-5-6-12-19(21)23-16-9-7-10-17(14-16)24-20(22)15-18-11-8-13-25-18/h7-11,13-14H,2-6,12,15H2,1H3.
What are the key properties of [3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate?
[3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate has a molecular weight of 360.48 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate is sourced from PubChem (CID 91712233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).