2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid

C15H24O4S — CID 142782878

IUPAC2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid
SMILESCCCCCCCCC1(C)SCC=C1OC(=O)C(=O)O
InChIInChI=1S/C15H24O4S/c1-3-4-5-6-7-8-10-15(2)12(9-11-20-15)19-14(18)13(16)17/h9H,3-8,10-11H2,1-2H3,(H,16,17)
InChIKeyPUZJDPZLCIVDRO-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.75
Rot. Bonds8

About 2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid

2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid (PubChem CID 142782878) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid
PubChem CID142782878
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid
SMILESCCCCCCCCC1(C)SCC=C1OC(=O)C(=O)O
InChIInChI=1S/C15H24O4S/c1-3-4-5-6-7-8-10-15(2)12(9-11-20-15)19-14(18)13(16)17/h9H,3-8,10-11H2,1-2H3,(H,16,17)
InChIKeyPUZJDPZLCIVDRO-UHFFFAOYSA-N
XLogP3.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate
CID 10040479
2-(didecylamino)oxy-2-oxoacetic acid
CID 175454958
[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] prop-2-enyl carbonate
CID 10359032
tert-butyl 2-[(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl]oxyacetate
CID 10066880
icosane;oxalic acid
CID 175691290
(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
CID 135449011
methyl (2S)-2-tetradecylthiirane-2-carboxylate
CID 129387696
5-methyl-5-octyl-4-(2-oxo-2-piperidin-1-ylethoxy)thiophen-2-one
CID 58521042
(3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione
CID 135499822
(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one
CID 136502772
(5R)-5-hexyl-4,5-dimethylthiophen-2-one
CID 59131231
5-decyl-3,5-dimethylthiolane-2,4-dione
CID 91220304

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid?
The IUPAC name of 2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid (CID 142782878) is 2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid?
The canonical SMILES for 2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid is CCCCCCCCC1(C)SCC=C1OC(=O)C(=O)O.
What is the InChIKey of 2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid?
The InChIKey is PUZJDPZLCIVDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-3-4-5-6-7-8-10-15(2)12(9-11-20-15)19-14(18)13(16)17/h9H,3-8,10-11H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid?
2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid has a molecular weight of 300.42 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-5-octyl-2H-thiophen-4-yl)oxy]-2-oxoacetic acid is sourced from PubChem (CID 142782878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).