3-(2-hexylthiophen-3-yl)prop-2-enal

C13H18OS — CID 173172239

IUPAC3-(2-hexylthiophen-3-yl)prop-2-enal
SMILESCCCCCCc1sccc1C=CC=O
InChIInChI=1S/C13H18OS/c1-2-3-4-5-8-13-12(7-6-10-14)9-11-15-13/h6-7,9-11H,2-5,8H2,1H3
InChIKeyFMJWPGPPGUKMAX-UHFFFAOYSA-N
MW222.35 g/mol
LogP4.08
Rot. Bonds7

About 3-(2-hexylthiophen-3-yl)prop-2-enal

3-(2-hexylthiophen-3-yl)prop-2-enal (PubChem CID 173172239) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 3-(2-hexylthiophen-3-yl)prop-2-enal.

Molecular Properties

Compound Name3-(2-hexylthiophen-3-yl)prop-2-enal
PubChem CID173172239
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name3-(2-hexylthiophen-3-yl)prop-2-enal
SMILESCCCCCCc1sccc1C=CC=O
InChIInChI=1S/C13H18OS/c1-2-3-4-5-8-13-12(7-6-10-14)9-11-15-13/h6-7,9-11H,2-5,8H2,1H3
InChIKeyFMJWPGPPGUKMAX-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-pentylphenyl)prop-2-enal
CID 22717371
2,3-didodecylthiophene
CID 66897470
2-hexyl-3-methylthiophene
CID 69043695
2-hexylthiophen-3-ol
CID 175348347
3-ethyl-2-hexylthiophene;N-methylmethanamine
CID 142603185
2-tetradecylthiophene-3-carboxylic acid
CID 67293637
3-ethenyl-2-(6-methylnonyl)thiophene
CID 166689011
3-dodecyl-2-[(E)-2-(3-dodecylthiophen-2-yl)ethenyl]thiophene;3-dodecylthiophene-2-carbaldehyde
CID 161286013
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
(E)-3-(4-butylthiophen-3-yl)prop-2-enal
CID 10702998
3-[2-[[butyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917676
3-oct-1-enyl-2-(3-oct-1-enylthiophen-2-yl)thiophene
CID 141188618

Frequently Asked Questions

What is the IUPAC name of 3-(2-hexylthiophen-3-yl)prop-2-enal?
The IUPAC name of 3-(2-hexylthiophen-3-yl)prop-2-enal (CID 173172239) is 3-(2-hexylthiophen-3-yl)prop-2-enal.
What is the SMILES notation for 3-(2-hexylthiophen-3-yl)prop-2-enal?
The canonical SMILES for 3-(2-hexylthiophen-3-yl)prop-2-enal is CCCCCCc1sccc1C=CC=O.
What is the InChIKey of 3-(2-hexylthiophen-3-yl)prop-2-enal?
The InChIKey is FMJWPGPPGUKMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-2-3-4-5-8-13-12(7-6-10-14)9-11-15-13/h6-7,9-11H,2-5,8H2,1H3.
What are the key properties of 3-(2-hexylthiophen-3-yl)prop-2-enal?
3-(2-hexylthiophen-3-yl)prop-2-enal has a molecular weight of 222.35 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hexylthiophen-3-yl)prop-2-enal is sourced from PubChem (CID 173172239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).