methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate

C13H20O2S — CID 138502818

IUPACmethyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate
SMILESCCCC(C)(CC)c1sccc1C(=O)OC
InChIInChI=1S/C13H20O2S/c1-5-8-13(3,6-2)11-10(7-9-16-11)12(14)15-4/h7,9H,5-6,8H2,1-4H3
InChIKeyYVFCQJXLCVKKPO-UHFFFAOYSA-N
MW240.37 g/mol
LogP4.00
Rot. Bonds5

About methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate

methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate (PubChem CID 138502818) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate
PubChem CID138502818
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Namemethyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate
SMILESCCCC(C)(CC)c1sccc1C(=O)OC
InChIInChI=1S/C13H20O2S/c1-5-8-13(3,6-2)11-10(7-9-16-11)12(14)15-4/h7,9H,5-6,8H2,1-4H3
InChIKeyYVFCQJXLCVKKPO-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylnonan-3-yl)thiophene-3-carboxylic acid
CID 138747060
methyl 2-ethylthiophene-3-carboxylate
CID 13099127
methyl 2-acetylthiophene-3-carboxylate
CID 13447179
methyl 2-[(3-methoxy-2-methyl-3-oxopropyl)amino]thiophene-3-carboxylate
CID 82316810
methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate
CID 20678897
methyl 2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 22966909
2-amino-2-methyl-1-(2-methylthiophen-3-yl)pentan-1-one
CID 102839336
methyl 2-methylsulfonylthiophene-3-carboxylate
CID 166260160
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
2-methoxy-2-methyl-1-(2-methylthiophen-3-yl)butan-1-one
CID 102831119
3-methyl-3-[4-(3-methylhexan-3-yl)phenyl]pentan-2-one
CID 156899114
methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate
CID 134946572

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate (CID 138502818) is methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate is CCCC(C)(CC)c1sccc1C(=O)OC.
What is the InChIKey of methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate?
The InChIKey is YVFCQJXLCVKKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-5-8-13(3,6-2)11-10(7-9-16-11)12(14)15-4/h7,9H,5-6,8H2,1-4H3.
What are the key properties of methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate?
methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate has a molecular weight of 240.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate is sourced from PubChem (CID 138502818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).