ethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate

C16H26O3S — CID 83042882

IUPACethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate
SMILESCCCC(C(=O)OCC)C(O)c1ccc(C(C)(C)C)s1
InChIInChI=1S/C16H26O3S/c1-6-8-11(15(18)19-7-2)14(17)12-9-10-13(20-12)16(3,4)5/h9-11,14,17H,6-8H2,1-5H3
InChIKeyFMUOWSSSQGUQAX-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.06
Rot. Bonds6

About ethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate

ethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate (PubChem CID 83042882) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is ethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate
PubChem CID83042882
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Nameethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate
SMILESCCCC(C(=O)OCC)C(O)c1ccc(C(C)(C)C)s1
InChIInChI=1S/C16H26O3S/c1-6-8-11(15(18)19-7-2)14(17)12-9-10-13(20-12)16(3,4)5/h9-11,14,17H,6-8H2,1-5H3
InChIKeyFMUOWSSSQGUQAX-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid
CID 171865696
ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate
CID 83043683
1-(5-tert-butylthiophen-2-yl)ethanol
CID 58902618
2-[(5-bromothiophen-2-yl)-hydroxymethyl]butanoic acid
CID 62398841
ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate
CID 106532010
ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
CID 83043681
ethyl 2-[hydroxy(phenyl)methyl]octanoate
CID 101333316
4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid
CID 171866983
ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate
CID 58724247
ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845
(5-tert-butylthiophen-2-yl)-(2-propoxyphenyl)methanol
CID 104658893
ethyl 2-[ethoxy(hydroxy)methyl]pentanoate
CID 123662696

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate?
The IUPAC name of ethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate (CID 83042882) is ethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate.
What is the SMILES notation for ethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate?
The canonical SMILES for ethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate is CCCC(C(=O)OCC)C(O)c1ccc(C(C)(C)C)s1.
What is the InChIKey of ethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate?
The InChIKey is FMUOWSSSQGUQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S/c1-6-8-11(15(18)19-7-2)14(17)12-9-10-13(20-12)16(3,4)5/h9-11,14,17H,6-8H2,1-5H3.
What are the key properties of ethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate?
ethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate has a molecular weight of 298.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-tert-butylthiophen-2-yl)-hydroxymethyl]pentanoate is sourced from PubChem (CID 83042882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).