ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate

C13H20O3S — CID 67485049

IUPACethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(CCCC(C)CO)s1
InChIInChI=1S/C13H20O3S/c1-3-16-13(15)12-8-7-11(17-12)6-4-5-10(2)9-14/h7-8,10,14H,3-6,9H2,1-2H3
InChIKeyCKBCVXSIECUEEN-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.88
Rot. Bonds7

About ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate

ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate (PubChem CID 67485049) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate
PubChem CID67485049
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Nameethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(CCCC(C)CO)s1
InChIInChI=1S/C13H20O3S/c1-3-16-13(15)12-8-7-11(17-12)6-4-5-10(2)9-14/h7-8,10,14H,3-6,9H2,1-2H3
InChIKeyCKBCVXSIECUEEN-UHFFFAOYSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(8-hydroxyoctyl)thiophene-2-carboxylate
CID 67485458
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate
CID 90013182
2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid
CID 57468309
3-hydroxypropyl 5-propylthiophene-2-carboxylate
CID 139420847
(5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid
CID 174550421
(5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid
CID 22992397
(5-ethoxycarbonylthiophen-2-yl)methoxy-hydroxy-oxophosphanium
CID 70003605
ethyl 5-(2-chloropropanoyl)thiophene-2-carboxylate
CID 146010362
ethane;ethyl 5-(1-hydroxyethyl)thiophene-2-carboxylate
CID 143276206
ethyl 5-(3-diethoxyphosphoryl-3,3-dimethoxypropyl)thiophene-2-carboxylate
CID 57000724
butyl 5-(bromomethyl)thiophene-2-carboxylate
CID 90291128

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate (CID 67485049) is ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate is CCOC(=O)c1ccc(CCCC(C)CO)s1.
What is the InChIKey of ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate?
The InChIKey is CKBCVXSIECUEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-3-16-13(15)12-8-7-11(17-12)6-4-5-10(2)9-14/h7-8,10,14H,3-6,9H2,1-2H3.
What are the key properties of ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate?
ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate has a molecular weight of 256.37 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate is sourced from PubChem (CID 67485049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).