diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate

C16H24O4S — CID 103972795

IUPACdiethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1cccs1)(CC(C)C)C(=O)OCC
InChIInChI=1S/C16H24O4S/c1-5-19-14(17)16(10-12(3)4,15(18)20-6-2)11-13-8-7-9-21-13/h7-9,12H,5-6,10-11H2,1-4H3
InChIKeyIWXHWAKRDMSYHO-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.45
Rot. Bonds8

About diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate

diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate (PubChem CID 103972795) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate
PubChem CID103972795
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Namediethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1cccs1)(CC(C)C)C(=O)OCC
InChIInChI=1S/C16H24O4S/c1-5-19-14(17)16(10-12(3)4,15(18)20-6-2)11-13-8-7-9-21-13/h7-9,12H,5-6,10-11H2,1-4H3
InChIKeyIWXHWAKRDMSYHO-UHFFFAOYSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(Thiophen-2-ylmethyl)propanedioic acid
CID 236591
Ethyl 3-oxo-5-(thiophen-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-2-carboxylate
CID 4341559
Dimethyl 2-(thiophen-2-ylmethyl)malonate
CID 14425092
Ethyl 2-carboxy-3-(2-thienyl)propionate
CID 14952883
Ethyl 3-oxo-4-(thiophen-2-yl)butanoate
CID 23033667
3-Oxo-2-(thiophene-2-carbonyl)butyric acid methyl ester
CID 2760274
Methyl 3,3-dimethyl-2-(thiophen-2-yl)butanoate
CID 155821711
dimethyl 2-fluoro-2-[(1R)-1-thiophen-2-ylprop-2-enyl]propanedioate
CID 134959235
Ethyl 2-acetyl-2-fluoro-3-thiophen-2-ylpent-4-enoate
CID 134959490
Ethyl 2-oxo-4,6-di(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
CID 3952618
2-Methyl-2-(2-thienylmethyl)-propanedioic acid dimethylester
CID 5323608
Ethyl 2-ethyl-3-oxo-4-(2-thienyl)butanoate
CID 21635575

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate (CID 103972795) is diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate is CCOC(=O)C(Cc1cccs1)(CC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate?
The InChIKey is IWXHWAKRDMSYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-5-19-14(17)16(10-12(3)4,15(18)20-6-2)11-13-8-7-9-21-13/h7-9,12H,5-6,10-11H2,1-4H3.
What are the key properties of diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate?
diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate has a molecular weight of 312.43 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate is sourced from PubChem (CID 103972795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).