3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene

C32H52S2 — CID 141420064

IUPAC3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
SMILESCCCCCCCCCCCc1ccsc1/C=C/c1sccc1CCCCCCCCCCC
InChIInChI=1S/C32H52S2/c1-3-5-7-9-11-13-15-17-19-21-29-25-27-33-31(29)23-24-32-30(26-28-34-32)22-20-18-16-14-12-10-8-6-4-2/h23-28H,3-22H2,1-2H3/b24-23+
InChIKeyXZGMRPQKQQSHRA-WCWDXBQESA-N
MW500.90 g/mol
LogP12.13
Rot. Bonds22

About 3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene

3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene (PubChem CID 141420064) has the molecular formula C32H52S2 and a molecular weight of 500.90 g/mol. Its IUPAC name is 3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene.

Molecular Properties

Compound Name3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
PubChem CID141420064
Molecular FormulaC32H52S2
Molecular Weight500.90 g/mol
Exact Mass500.35
IUPAC Name3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
SMILESCCCCCCCCCCCc1ccsc1/C=C/c1sccc1CCCCCCCCCCC
InChIInChI=1S/C32H52S2/c1-3-5-7-9-11-13-15-17-19-21-29-25-27-33-31(29)23-24-32-30(26-28-34-32)22-20-18-16-14-12-10-8-6-4-2/h23-28H,3-22H2,1-2H3/b24-23+
InChIKeyXZGMRPQKQQSHRA-WCWDXBQESA-N
XLogP12.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.90
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde
CID 161286013
2-ethenyl-3-tetradecylthiophene
CID 150440528
2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene
CID 122364865
S-[3-(3-hexylthiophen-2-yl)prop-2-enyl] ethanethioate
CID 169457695
N-[3-(3-hexylthiophen-2-yl)prop-2-enyl]acetamide
CID 169465939
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
3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene
CID 143882637
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-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene?
The IUPAC name of 3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene (CID 141420064) is 3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene.
What is the SMILES notation for 3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene?
The canonical SMILES for 3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene is CCCCCCCCCCCc1ccsc1/C=C/c1sccc1CCCCCCCCCCC.
What is the InChIKey of 3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene?
The InChIKey is XZGMRPQKQQSHRA-WCWDXBQESA-N. The full InChI is InChI=1S/C32H52S2/c1-3-5-7-9-11-13-15-17-19-21-29-25-27-33-31(29)23-24-32-30(26-28-34-32)22-20-18-16-14-12-10-8-6-4-2/h23-28H,3-22H2,1-2H3/b24-23+.
What are the key properties of 3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene?
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene has a molecular weight of 500.90 g/mol, XLogP of 12.13, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene is sourced from PubChem (CID 141420064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).