7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C20H28O2S — CID 146657140

IUPAC7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCC(C)/C=C/c1sc(/C=C/C=C/C(C)C)c2c1OCCO2
InChIInChI=1S/C20H28O2S/c1-5-8-16(4)11-12-18-20-19(21-13-14-22-20)17(23-18)10-7-6-9-15(2)3/h6-7,9-12,15-16H,5,8,13-14H2,1-4H3/b9-6+,10-7+,12-11+
InChIKeySZESUCMQJQLIJD-CWUSRGFISA-N
MW332.51 g/mol
LogP6.19
Rot. Bonds7

About 7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 146657140) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is 7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID146657140
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Name7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCCCC(C)/C=C/c1sc(/C=C/C=C/C(C)C)c2c1OCCO2
InChIInChI=1S/C20H28O2S/c1-5-8-16(4)11-12-18-20-19(21-13-14-22-20)17(23-18)10-7-6-9-15(2)3/h6-7,9-12,15-16H,5,8,13-14H2,1-4H3/b9-6+,10-7+,12-11+
InChIKeySZESUCMQJQLIJD-CWUSRGFISA-N
XLogP6.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,7-Dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 18716605
5-Ethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 68087843
5,7-Dimethyl-3-(trifluoromethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 145344236
Tributyl-(7-dodecyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)stannane
CID 135078401
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
2-Tri-n-butylstannyl-5-n-hexyl-3,4-ethylenedioxythiophene
CID 11071330
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
3,4-dibutoxy-2-methyl-5-[(E)-prop-1-enyl]thiophene
CID 20583930

Frequently Asked Questions

What is the IUPAC name of 7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 146657140) is 7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is CCCC(C)/C=C/c1sc(/C=C/C=C/C(C)C)c2c1OCCO2.
What is the InChIKey of 7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is SZESUCMQJQLIJD-CWUSRGFISA-N. The full InChI is InChI=1S/C20H28O2S/c1-5-8-16(4)11-12-18-20-19(21-13-14-22-20)17(23-18)10-7-6-9-15(2)3/h6-7,9-12,15-16H,5,8,13-14H2,1-4H3/b9-6+,10-7+,12-11+.
What are the key properties of 7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 332.51 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1E,3E)-5-methylhexa-1,3-dienyl]-5-[(E)-3-methylhex-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 146657140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).