2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene

C22H34S — CID 138474649

IUPAC2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene
SMILESCC(C)=C/C(C)=C(\C)C1CC=C(/C(C)=C(C)/C=C(\C)C(C)C)S1
InChIInChI=1S/C22H34S/c1-14(2)12-17(6)19(8)21-10-11-22(23-21)20(9)18(7)13-16(5)15(3)4/h11-13,15,21H,10H2,1-9H3/b16-13+,19-17+,20-18+
InChIKeyGWQIVJRGDRGLNN-YZKZUNCJSA-N
MW330.58 g/mol
LogP7.62
Rot. Bonds5

About 2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene

2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene (PubChem CID 138474649) has the molecular formula C22H34S and a molecular weight of 330.58 g/mol. Its IUPAC name is 2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene.

Molecular Properties

Compound Name2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene
PubChem CID138474649
Molecular FormulaC22H34S
Molecular Weight330.58 g/mol
Exact Mass330.24
IUPAC Name2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene
SMILESCC(C)=C/C(C)=C(\C)C1CC=C(/C(C)=C(C)/C=C(\C)C(C)C)S1
InChIInChI=1S/C22H34S/c1-14(2)12-17(6)19(8)21-10-11-22(23-21)20(9)18(7)13-16(5)15(3)4/h11-13,15,21H,10H2,1-9H3/b16-13+,19-17+,20-18+
InChIKeyGWQIVJRGDRGLNN-YZKZUNCJSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.58
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene?
The IUPAC name of 2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene (CID 138474649) is 2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene.
What is the SMILES notation for 2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene?
The canonical SMILES for 2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene is CC(C)=C/C(C)=C(\C)C1CC=C(/C(C)=C(C)/C=C(\C)C(C)C)S1.
What is the InChIKey of 2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene?
The InChIKey is GWQIVJRGDRGLNN-YZKZUNCJSA-N. The full InChI is InChI=1S/C22H34S/c1-14(2)12-17(6)19(8)21-10-11-22(23-21)20(9)18(7)13-16(5)15(3)4/h11-13,15,21H,10H2,1-9H3/b16-13+,19-17+,20-18+.
What are the key properties of 2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene?
2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene has a molecular weight of 330.58 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene is sourced from PubChem (CID 138474649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).