1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone

C18H24OS — CID 102453845

IUPAC1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone
SMILESCCCC/C=C/C=C/CC/C=C/c1ccc(C(C)=O)s1
InChIInChI=1S/C18H24OS/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(20-17)16(2)19/h6-9,12-15H,3-5,10-11H2,1-2H3/b7-6+,9-8+,13-12+
InChIKeyCBFGOWVZPSLNIJ-UFVOJDQISA-N
MW288.46 g/mol
LogP6.05
Rot. Bonds9

About 1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone

1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone (PubChem CID 102453845) has the molecular formula C18H24OS and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone
PubChem CID102453845
Molecular FormulaC18H24OS
Molecular Weight288.46 g/mol
Exact Mass288.15
IUPAC Name1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone
SMILESCCCC/C=C/C=C/CC/C=C/c1ccc(C(C)=O)s1
InChIInChI=1S/C18H24OS/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(20-17)16(2)19/h6-9,12-15H,3-5,10-11H2,1-2H3/b7-6+,9-8+,13-12+
InChIKeyCBFGOWVZPSLNIJ-UFVOJDQISA-N
XLogP6.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.46
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

S-[4-(5-acetylthiophen-2-yl)but-3-enyl] ethanethioate
CID 170479702
1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone
CID 169454745
1-[3-[(E)-hex-1-enyl]phenyl]ethanone
CID 10512317
ethyl 2-acetamido-3-[5-[(E)-dodec-1-enyl]thiophen-2-yl]-3-hydroxypropanoate
CID 18372912
octa-1,3-dienyl acetate
CID 54107935
ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate
CID 169464328
deca-3,5-dienoic acid
CID 54113782
[(3Z)-octa-1,3-dienyl]benzene
CID 154692518
2-octa-1,3-dienylphenol
CID 54092888
(2-octa-1,3-dienoxyphenyl) acetate
CID 173258805
methane;oct-3-en-2-one
CID 175702789
3-(3-hex-1-enylphenyl)prop-2-enoic acid
CID 57256540

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone (CID 102453845) is 1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone is CCCC/C=C/C=C/CC/C=C/c1ccc(C(C)=O)s1.
What is the InChIKey of 1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone?
The InChIKey is CBFGOWVZPSLNIJ-UFVOJDQISA-N. The full InChI is InChI=1S/C18H24OS/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(20-17)16(2)19/h6-9,12-15H,3-5,10-11H2,1-2H3/b7-6+,9-8+,13-12+.
What are the key properties of 1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone?
1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone has a molecular weight of 288.46 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1E,5E,7E)-dodeca-1,5,7-trienyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 102453845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).