methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate

C17H16O3S — CID 134309974

IUPACmethyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate
SMILESC#CC(O)C#CCC(C)(CC#Cc1cccs1)C(=O)OC
InChIInChI=1S/C17H16O3S/c1-4-14(18)8-5-11-17(2,16(19)20-3)12-6-9-15-10-7-13-21-15/h1,7,10,13-14,18H,11-12H2,2-3H3
InChIKeyMHEJKUUYTURYID-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.06
Rot. Bonds3

About methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate

methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate (PubChem CID 134309974) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate.

Molecular Properties

Compound Namemethyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate
PubChem CID134309974
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Namemethyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate
SMILESC#CC(O)C#CCC(C)(CC#Cc1cccs1)C(=O)OC
InChIInChI=1S/C17H16O3S/c1-4-14(18)8-5-11-17(2,16(19)20-3)12-6-9-15-10-7-13-21-15/h1,7,10,13-14,18H,11-12H2,2-3H3
InChIKeyMHEJKUUYTURYID-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate?
The IUPAC name of methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate (CID 134309974) is methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate.
What is the SMILES notation for methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate?
The canonical SMILES for methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate is C#CC(O)C#CCC(C)(CC#Cc1cccs1)C(=O)OC.
What is the InChIKey of methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate?
The InChIKey is MHEJKUUYTURYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-4-14(18)8-5-11-17(2,16(19)20-3)12-6-9-15-10-7-13-21-15/h1,7,10,13-14,18H,11-12H2,2-3H3.
What are the key properties of methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate?
methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate has a molecular weight of 300.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate is sourced from PubChem (CID 134309974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).