3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid

C30H46O6S — CID 174894670

IUPAC3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1ccc(CCCCCCCC)cc1C(=O)O.COc1cscc1OC
InChIInChI=1S/C24H38O4.C6H8O2S/c1-3-5-7-9-11-13-15-20-16-17-21(22(19-20)23(25)26)24(27)28-18-14-12-10-8-6-4-2;1-7-5-3-9-4-6(5)8-2/h16-17,19H,3-15,18H2,1-2H3,(H,25,26);3-4H,1-2H3
InChIKeyZLOXDFJNSQJBOB-UHFFFAOYSA-N
MW534.76 g/mol
LogP8.57
Rot. Bonds18

About 3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid

3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid (PubChem CID 174894670) has the molecular formula C30H46O6S and a molecular weight of 534.76 g/mol. Its IUPAC name is 3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid.

Molecular Properties

Compound Name3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid
PubChem CID174894670
Molecular FormulaC30H46O6S
Molecular Weight534.76 g/mol
Exact Mass534.30
IUPAC Name3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1ccc(CCCCCCCC)cc1C(=O)O.COc1cscc1OC
InChIInChI=1S/C24H38O4.C6H8O2S/c1-3-5-7-9-11-13-15-20-16-17-21(22(19-20)23(25)26)24(27)28-18-14-12-10-8-6-4-2;1-7-5-3-9-4-6(5)8-2/h16-17,19H,3-15,18H2,1-2H3,(H,25,26);3-4H,1-2H3
InChIKeyZLOXDFJNSQJBOB-UHFFFAOYSA-N
XLogP8.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.76
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174516879
1H-indole;2-octoxycarbonyl-4-octylbenzoic acid
CID 175298414
2,5-bis[[6-[6-[6-[6-[6-[6-[6-[6-[6-(6-dodecoxy-6-oxohexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]carbonyl]-4-methoxybenzoic acid
CID 58240478
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690
nonyl 5-amino-2-methoxybenzoate
CID 63450276
4-decoxycarbonylphthalic acid
CID 22757980
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid?
The IUPAC name of 3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid (CID 174894670) is 3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid.
What is the SMILES notation for 3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid?
The canonical SMILES for 3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid is CCCCCCCCOC(=O)c1ccc(CCCCCCCC)cc1C(=O)O.COc1cscc1OC.
What is the InChIKey of 3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid?
The InChIKey is ZLOXDFJNSQJBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C6H8O2S/c1-3-5-7-9-11-13-15-20-16-17-21(22(19-20)23(25)26)24(27)28-18-14-12-10-8-6-4-2;1-7-5-3-9-4-6(5)8-2/h16-17,19H,3-15,18H2,1-2H3,(H,25,26);3-4H,1-2H3.
What are the key properties of 3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid?
3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid has a molecular weight of 534.76 g/mol, XLogP of 8.57, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid is sourced from PubChem (CID 174894670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).