3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene

C16H26O2S — CID 20583930

IUPAC3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene
SMILESC/C=C/c1sc(C)c(OCCCC)c1OCCCC
InChIInChI=1S/C16H26O2S/c1-5-8-11-17-15-13(4)19-14(10-7-3)16(15)18-12-9-6-2/h7,10H,5-6,8-9,11-12H2,1-4H3/b10-7+
InChIKeyYPLVNBYKLHLXCR-JXMROGBWSA-N
MW282.45 g/mol
LogP5.45
Rot. Bonds9

About 3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene

3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene (PubChem CID 20583930) has the molecular formula C16H26O2S and a molecular weight of 282.45 g/mol. Its IUPAC name is 3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene.

Molecular Properties

Compound Name3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene
PubChem CID20583930
Molecular FormulaC16H26O2S
Molecular Weight282.45 g/mol
Exact Mass282.17
IUPAC Name3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene
SMILESC/C=C/c1sc(C)c(OCCCC)c1OCCCC
InChIInChI=1S/C16H26O2S/c1-5-8-11-17-15-13(4)19-14(10-7-3)16(15)18-12-9-6-2/h7,10H,5-6,8-9,11-12H2,1-4H3/b10-7+
InChIKeyYPLVNBYKLHLXCR-JXMROGBWSA-N
XLogP5.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.45
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,7-Dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18716605
(3,4-Dibutoxy-5-methylthiophen-2-yl)-trimethylsilane
CID 59664288
5-Ethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 68087843
2,5-Dimethyl-3,4-bis(3,3,3-trifluoropropoxy)thiophene
CID 145344251
trimethyl-[(Z)-4-methylsulfanyl-4-[5-[(Z)-1-methylsulfanyl-4-trimethylsilylbut-1-en-3-ynyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]but-3-en-1-ynyl]silane
CID 168305923
3,4-Dimethoxy-2,5-dimethylthiophene
CID 15640918
5,7-Diethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18346348
5,7-Diethyl-2,3-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18346349
5,7-Diethyl-3-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18346350
2,3,5,7-Tetramethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18716601
3,5,7-Trimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18716603
3,3,6,8-Tetramethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 20726170

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene?
The IUPAC name of 3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene (CID 20583930) is 3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene.
What is the SMILES notation for 3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene?
The canonical SMILES for 3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene is C/C=C/c1sc(C)c(OCCCC)c1OCCCC.
What is the InChIKey of 3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene?
The InChIKey is YPLVNBYKLHLXCR-JXMROGBWSA-N. The full InChI is InChI=1S/C16H26O2S/c1-5-8-11-17-15-13(4)19-14(10-7-3)16(15)18-12-9-6-2/h7,10H,5-6,8-9,11-12H2,1-4H3/b10-7+.
What are the key properties of 3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene?
3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene has a molecular weight of 282.45 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene is sourced from PubChem (CID 20583930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).