methyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate

C15H22O4S — CID 54201554

IUPACmethyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate
SMILESCOC(=O)CC(=O)CC(O)(CCc1cccs1)C(C)C
InChIInChI=1S/C15H22O4S/c1-11(2)15(18,7-6-13-5-4-8-20-13)10-12(16)9-14(17)19-3/h4-5,8,11,18H,6-7,9-10H2,1-3H3
InChIKeyPPPOTQJJDUHCNA-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.59
Rot. Bonds8

About methyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate

methyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate (PubChem CID 54201554) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is methyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate
PubChem CID54201554
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Namemethyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate
SMILESCOC(=O)CC(=O)CC(O)(CCc1cccs1)C(C)C
InChIInChI=1S/C15H22O4S/c1-11(2)15(18,7-6-13-5-4-8-20-13)10-12(16)9-14(17)19-3/h4-5,8,11,18H,6-7,9-10H2,1-3H3
InChIKeyPPPOTQJJDUHCNA-UHFFFAOYSA-N
XLogP2.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate?
The IUPAC name of methyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate (CID 54201554) is methyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate.
What is the SMILES notation for methyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate?
The canonical SMILES for methyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate is COC(=O)CC(=O)CC(O)(CCc1cccs1)C(C)C.
What is the InChIKey of methyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate?
The InChIKey is PPPOTQJJDUHCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-11(2)15(18,7-6-13-5-4-8-20-13)10-12(16)9-14(17)19-3/h4-5,8,11,18H,6-7,9-10H2,1-3H3.
What are the key properties of methyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate?
methyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate has a molecular weight of 298.40 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-6-methyl-3-oxo-5-(2-thiophen-2-ylethyl)heptanoate is sourced from PubChem (CID 54201554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).