3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene

C21H28S — CID 90807804

IUPAC3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene
SMILESC=CC=c1c(C=C)c(C=CC=CCCC(C)C)sc1=CCC
InChIInChI=1S/C21H28S/c1-6-13-19-18(8-3)21(22-20(19)14-7-2)16-12-10-9-11-15-17(4)5/h6,8-10,12-14,16-17H,1,3,7,11,15H2,2,4-5H3
InChIKeyIXDIAXFPMUFZIX-UHFFFAOYSA-N
MW312.52 g/mol
LogP5.55
Rot. Bonds8

About 3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene

3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene (PubChem CID 90807804) has the molecular formula C21H28S and a molecular weight of 312.52 g/mol. Its IUPAC name is 3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene.

Molecular Properties

Compound Name3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene
PubChem CID90807804
Molecular FormulaC21H28S
Molecular Weight312.52 g/mol
Exact Mass312.19
IUPAC Name3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene
SMILESC=CC=c1c(C=C)c(C=CC=CCCC(C)C)sc1=CCC
InChIInChI=1S/C21H28S/c1-6-13-19-18(8-3)21(22-20(19)14-7-2)16-12-10-9-11-15-17(4)5/h6,8-10,12-14,16-17H,1,3,7,11,15H2,2,4-5H3
InChIKeyIXDIAXFPMUFZIX-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
5-[1-[(Z)-but-2-en-2-yl]sulfanylethenyl]-1-(fluoromethyl)cyclohexa-1,3-diene
CID 130391135
(2E)-2-[(4Z)-6-fluoro-2,3-dimethylidenehepta-4,6-dienylidene]-3-methylidene-5-propylthiophene
CID 145203819
(2R)-1',3'-ditert-butylspiro[cyclohepta[b]thiophene-2,5'-cyclopenta-1,3-diene]
CID 15442903
4-ethenyl-2-propan-2-yl-3,6-dihydro-2H-thiopyran
CID 134945345
Furfuryl pentyl sulfide
CID 528329
Isobutyl furfuryl sulfide
CID 528331
3-methylsulfanyl-1-propan-2-ylidene-3aH-pentalene
CID 54262003
3,7,11-Trimethyl-3-methylsulfanyldodeca-1,6,10-triene
CID 54544513
(6E)-3,7,11-trimethyl-3-methylsulfanyldodeca-1,6,10-triene
CID 59008375
5-(2-methylpropyl)-6-propan-2-yl-2H-thiopyran
CID 59139345
3,4,5-trimethyl-2-(2-methylcyclopenta-2,4-dien-1-ylidene)-3H-thiophene
CID 67251212

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene?
The IUPAC name of 3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene (CID 90807804) is 3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene.
What is the SMILES notation for 3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene?
The canonical SMILES for 3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene is C=CC=c1c(C=C)c(C=CC=CCCC(C)C)sc1=CCC.
What is the InChIKey of 3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene?
The InChIKey is IXDIAXFPMUFZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28S/c1-6-13-19-18(8-3)21(22-20(19)14-7-2)16-12-10-9-11-15-17(4)5/h6,8-10,12-14,16-17H,1,3,7,11,15H2,2,4-5H3.
What are the key properties of 3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene?
3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene has a molecular weight of 312.52 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-(7-methylocta-1,3-dienyl)-4-prop-2-enylidene-5-propylidenethiophene is sourced from PubChem (CID 90807804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).