3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene

C23H37FS — CID 147418388

IUPAC3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene
SMILESC=C(F)C(=C)c1cc(CC(CC)CCCC)c(C(C)(C)C(C)(C)C)s1
InChIInChI=1S/C23H37FS/c1-10-12-13-18(11-2)14-19-15-20(16(3)17(4)24)25-21(19)23(8,9)22(5,6)7/h15,18H,3-4,10-14H2,1-2,5-9H3
InChIKeyDRZHEWIDFNCXGM-UHFFFAOYSA-N
MW364.61 g/mol
LogP8.33
Rot. Bonds9

About 3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene

3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene (PubChem CID 147418388) has the molecular formula C23H37FS and a molecular weight of 364.61 g/mol. Its IUPAC name is 3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene.

Molecular Properties

Compound Name3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene
PubChem CID147418388
Molecular FormulaC23H37FS
Molecular Weight364.61 g/mol
Exact Mass364.26
IUPAC Name3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene
SMILESC=C(F)C(=C)c1cc(CC(CC)CCCC)c(C(C)(C)C(C)(C)C)s1
InChIInChI=1S/C23H37FS/c1-10-12-13-18(11-2)14-19-15-20(16(3)17(4)24)25-21(19)23(8,9)22(5,6)7/h15,18H,3-4,10-14H2,1-2,5-9H3
InChIKeyDRZHEWIDFNCXGM-UHFFFAOYSA-N
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 58.33
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

3-[5-(2-ethylhexyl)thiophen-2-yl]buta-1,3-diene-2-thiol
CID 147295645
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene
CID 161413143
1,2,3,4-tetrakis(2-ethylhexyl)-5-phenylbenzene
CID 173144517
4-(2-ethylhexyl)benzene-1,2,3-triol
CID 58275156
1-(2-ethylhexyl)-2,4-difluorobenzene;titanium
CID 174433926
3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
CID 102264975
5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
CID 122510135
6-tert-butyl-4,8-bis(2-ethylhexyl)-N,N-bis(4-methylphenyl)naphthalen-2-amine
CID 130398300
1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene
CID 94865694
2-(2-ethylhexyl)-4-[4-(4-hydroxyphenyl)phenyl]phenol
CID 68964957
2-(2-ethylhexyl)benzene-1,4-diamine
CID 151075320

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene?
The IUPAC name of 3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene (CID 147418388) is 3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene.
What is the SMILES notation for 3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene?
The canonical SMILES for 3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene is C=C(F)C(=C)c1cc(CC(CC)CCCC)c(C(C)(C)C(C)(C)C)s1.
What is the InChIKey of 3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene?
The InChIKey is DRZHEWIDFNCXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FS/c1-10-12-13-18(11-2)14-19-15-20(16(3)17(4)24)25-21(19)23(8,9)22(5,6)7/h15,18H,3-4,10-14H2,1-2,5-9H3.
What are the key properties of 3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene?
3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene has a molecular weight of 364.61 g/mol, XLogP of 8.33, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)-5-(3-fluorobuta-1,3-dien-2-yl)-2-(2,3,3-trimethylbutan-2-yl)thiophene is sourced from PubChem (CID 147418388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).