3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene

C25H40S — CID 143882637

IUPAC3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene
SMILESCCCCCCC(/C=C(C)/C=C/c1sccc1CCCCCC)=C(C)C
InChIInChI=1S/C25H40S/c1-6-8-10-12-14-23-18-19-26-25(23)17-16-22(5)20-24(21(3)4)15-13-11-9-7-2/h16-20H,6-15H2,1-5H3/b17-16+,22-20+
InChIKeyHBKIAHMKMOJGMK-UMRDTUAGSA-N
MW372.66 g/mol
LogP9.14
Rot. Bonds13

About 3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene

3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene (PubChem CID 143882637) has the molecular formula C25H40S and a molecular weight of 372.66 g/mol. Its IUPAC name is 3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene.

Molecular Properties

Compound Name3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene
PubChem CID143882637
Molecular FormulaC25H40S
Molecular Weight372.66 g/mol
Exact Mass372.29
IUPAC Name3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene
SMILESCCCCCCC(/C=C(C)/C=C/c1sccc1CCCCCC)=C(C)C
InChIInChI=1S/C25H40S/c1-6-8-10-12-14-23-18-19-26-25(23)17-16-22(5)20-24(21(3)4)15-13-11-9-7-2/h16-20H,6-15H2,1-5H3/b17-16+,22-20+
InChIKeyHBKIAHMKMOJGMK-UMRDTUAGSA-N
XLogP9.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.66
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde
CID 161286013
2-ethenyl-3-tetradecylthiophene
CID 150440528
S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate
CID 169457695
N-[3-(3-hexylthiophen-2-yl)prop-2-enyl]acetamide
CID 169465939
2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene
CID 122364865
4-(3-butylthiophen-2-yl)but-3-enal
CID 170481673
5-bromo-3-butyl-2-[(E)-2-(3-butylthiophen-2-yl)ethenyl]thiophene
CID 59141203
2,3-didodecylthiophene
CID 66897470
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
(3-nonylthiophen-2-yl)phosphane
CID 21095664
2-bromo-3-icosylthiophene
CID 141267982

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene?
The IUPAC name of 3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene (CID 143882637) is 3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene.
What is the SMILES notation for 3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene?
The canonical SMILES for 3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene is CCCCCCC(/C=C(C)/C=C/c1sccc1CCCCCC)=C(C)C.
What is the InChIKey of 3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene?
The InChIKey is HBKIAHMKMOJGMK-UMRDTUAGSA-N. The full InChI is InChI=1S/C25H40S/c1-6-8-10-12-14-23-18-19-26-25(23)17-16-22(5)20-24(21(3)4)15-13-11-9-7-2/h16-20H,6-15H2,1-5H3/b17-16+,22-20+.
What are the key properties of 3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene?
3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene has a molecular weight of 372.66 g/mol, XLogP of 9.14, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene is sourced from PubChem (CID 143882637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).