3,7-dimethyloctyl 3-thiophen-3-ylbenzoate

C21H28O2S — CID 132555933

IUPAC3,7-dimethyloctyl 3-thiophen-3-ylbenzoate
SMILESCC(C)CCCC(C)CCOC(=O)c1cccc(-c2ccsc2)c1
InChIInChI=1S/C21H28O2S/c1-16(2)6-4-7-17(3)10-12-23-21(22)19-9-5-8-18(14-19)20-11-13-24-15-20/h5,8-9,11,13-17H,4,6-7,10,12H2,1-3H3
InChIKeyUGVUZDMYJOPENR-UHFFFAOYSA-N
MW344.52 g/mol
LogP6.42
Rot. Bonds9

About 3,7-dimethyloctyl 3-thiophen-3-ylbenzoate

3,7-dimethyloctyl 3-thiophen-3-ylbenzoate (PubChem CID 132555933) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is 3,7-dimethyloctyl 3-thiophen-3-ylbenzoate.

Molecular Properties

Compound Name3,7-dimethyloctyl 3-thiophen-3-ylbenzoate
PubChem CID132555933
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Name3,7-dimethyloctyl 3-thiophen-3-ylbenzoate
SMILESCC(C)CCCC(C)CCOC(=O)c1cccc(-c2ccsc2)c1
InChIInChI=1S/C21H28O2S/c1-16(2)6-4-7-17(3)10-12-23-21(22)19-9-5-8-18(14-19)20-11-13-24-15-20/h5,8-9,11,13-17H,4,6-7,10,12H2,1-3H3
InChIKeyUGVUZDMYJOPENR-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-dimethyloctyl 4-hydroxybenzoate
CID 139634402
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene
CID 123954755
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
3,7-dimethyloctyl 2-hydroxybenzoate
CID 166045648
3,7,11-trimethyldodecyl 2-hydroxybenzoate
CID 166045663
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
methyl 3-[2-(3-thiophen-3-ylphenyl)ethyl]benzoate
CID 54449983
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
3-methylbutyl 3-nitrobenzoate
CID 14027693
4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91737153

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctyl 3-thiophen-3-ylbenzoate?
The IUPAC name of 3,7-dimethyloctyl 3-thiophen-3-ylbenzoate (CID 132555933) is 3,7-dimethyloctyl 3-thiophen-3-ylbenzoate.
What is the SMILES notation for 3,7-dimethyloctyl 3-thiophen-3-ylbenzoate?
The canonical SMILES for 3,7-dimethyloctyl 3-thiophen-3-ylbenzoate is CC(C)CCCC(C)CCOC(=O)c1cccc(-c2ccsc2)c1.
What is the InChIKey of 3,7-dimethyloctyl 3-thiophen-3-ylbenzoate?
The InChIKey is UGVUZDMYJOPENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2S/c1-16(2)6-4-7-17(3)10-12-23-21(22)19-9-5-8-18(14-19)20-11-13-24-15-20/h5,8-9,11,13-17H,4,6-7,10,12H2,1-3H3.
What are the key properties of 3,7-dimethyloctyl 3-thiophen-3-ylbenzoate?
3,7-dimethyloctyl 3-thiophen-3-ylbenzoate has a molecular weight of 344.52 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctyl 3-thiophen-3-ylbenzoate is sourced from PubChem (CID 132555933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).