1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one

C19H30O3S — CID 24723441

IUPAC1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ccc(C2OCCO2)s1
InChIInChI=1S/C19H30O3S/c1-2-3-4-5-6-7-8-9-10-11-16(20)17-12-13-18(23-17)19-21-14-15-22-19/h12-13,19H,2-11,14-15H2,1H3
InChIKeyYYFPIWOEBQYTIZ-UHFFFAOYSA-N
MW338.51 g/mol
LogP5.90
Rot. Bonds12

About 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one

1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one (PubChem CID 24723441) has the molecular formula C19H30O3S and a molecular weight of 338.51 g/mol. Its IUPAC name is 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one
PubChem CID24723441
Molecular FormulaC19H30O3S
Molecular Weight338.51 g/mol
Exact Mass338.19
IUPAC Name1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ccc(C2OCCO2)s1
InChIInChI=1S/C19H30O3S/c1-2-3-4-5-6-7-8-9-10-11-16(20)17-12-13-18(23-17)19-21-14-15-22-19/h12-13,19H,2-11,14-15H2,1H3
InChIKeyYYFPIWOEBQYTIZ-UHFFFAOYSA-N
XLogP5.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]hexan-1-one
CID 24723435
1-(5-bromothiophen-2-yl)octan-1-one
CID 63492200
1-(5-ethylthiophen-2-yl)pentan-1-one
CID 43160903
1-[5-[10'-(5-heptanoylthiophen-2-yl)spiro[1,3-dioxolane-2,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4'-yl]thiophen-2-yl]heptan-1-one
CID 101447322
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4,5-dibromothiophen-2-yl)decan-1-one
CID 80532833
1-(oxan-2-yl)nonan-1-one
CID 114966896
2-bromo-1-(5-dodecylthiophen-2-yl)ethanone
CID 102077651
1-(5-bromo-4-methylthiophen-2-yl)octan-1-one
CID 79997565
1-(5-methylthiophen-2-yl)octane-1,3-dione
CID 43138829
3-cyclopropyl-1-(5-ethylthiophen-2-yl)propan-1-one
CID 114978214
CID 10875803
CID 10875803

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one?
The IUPAC name of 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one (CID 24723441) is 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one.
What is the SMILES notation for 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one?
The canonical SMILES for 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one is CCCCCCCCCCCC(=O)c1ccc(C2OCCO2)s1.
What is the InChIKey of 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one?
The InChIKey is YYFPIWOEBQYTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3S/c1-2-3-4-5-6-7-8-9-10-11-16(20)17-12-13-18(23-17)19-21-14-15-22-19/h12-13,19H,2-11,14-15H2,1H3.
What are the key properties of 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one?
1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one has a molecular weight of 338.51 g/mol, XLogP of 5.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-dioxolan-2-yl)thiophen-2-yl]dodecan-1-one is sourced from PubChem (CID 24723441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).