3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde

C51H84OS3 — CID 161286013

IUPAC3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCc1ccsc1/C=C/c1sccc1CCCCCCCCCCCC.CCCCCCCCCCCCc1ccsc1C=O
InChIInChI=1S/C34H56S2.C17H28OS/c1-3-5-7-9-11-13-15-17-19-21-23-31-27-29-35-33(31)25-26-34-32(28-30-36-34)24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-19-17(16)15-18/h25-30H,3-24H2,1-2H3;13-15H,2-12H2,1H3/b26-25+;
InChIKeyVFSNOXIMARNIKO-BTKVJIOYSA-N
MW809.43 g/mol
LogP18.93
Rot. Bonds36

About 3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde

3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde (PubChem CID 161286013) has the molecular formula C51H84OS3 and a molecular weight of 809.43 g/mol. Its IUPAC name is 3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde
PubChem CID161286013
Molecular FormulaC51H84OS3
Molecular Weight809.43 g/mol
Exact Mass808.57
IUPAC Name3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCc1ccsc1/C=C/c1sccc1CCCCCCCCCCCC.CCCCCCCCCCCCc1ccsc1C=O
InChIInChI=1S/C34H56S2.C17H28OS/c1-3-5-7-9-11-13-15-17-19-21-23-31-27-29-35-33(31)25-26-34-32(28-30-36-34)24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-19-17(16)15-18/h25-30H,3-24H2,1-2H3;13-15H,2-12H2,1H3/b26-25+;
InChIKeyVFSNOXIMARNIKO-BTKVJIOYSA-N
XLogP18.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.43
LogP ≤ 518.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane
CID 161175452
3-non-5-ynylthiophene-2-carbaldehyde
CID 18373118
2-ethenyl-3-tetradecylthiophene
CID 150440528
4-(3-butylthiophen-2-yl)but-3-enal
CID 170481673
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
5-bromo-3-butyl-2-[(E)-2-(3-butylthiophen-2-yl)ethenyl]thiophene
CID 59141203
3-dodecylthiophene-2-sulfonamide
CID 154311081
3-hexyl-2-[(1E,3E)-3-methyl-5-propan-2-ylideneundeca-1,3-dienyl]thiophene
CID 143882637
2,3-didodecylthiophene
CID 66897470

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde?
The IUPAC name of 3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde (CID 161286013) is 3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde.
What is the SMILES notation for 3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde?
The canonical SMILES for 3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde is CCCCCCCCCCCCc1ccsc1/C=C/c1sccc1CCCCCCCCCCCC.CCCCCCCCCCCCc1ccsc1C=O.
What is the InChIKey of 3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde?
The InChIKey is VFSNOXIMARNIKO-BTKVJIOYSA-N. The full InChI is InChI=1S/C34H56S2.C17H28OS/c1-3-5-7-9-11-13-15-17-19-21-23-31-27-29-35-33(31)25-26-34-32(28-30-36-34)24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-19-17(16)15-18/h25-30H,3-24H2,1-2H3;13-15H,2-12H2,1H3/b26-25+;.
What are the key properties of 3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde?
3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde has a molecular weight of 809.43 g/mol, XLogP of 18.93, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde is sourced from PubChem (CID 161286013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).