methyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate

C17H16O3S — CID 134309976

IUPACmethyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate
SMILESC#CCC(C)(CC#CC(O)(C#C)c1cccs1)C(=O)OC
InChIInChI=1S/C17H16O3S/c1-5-10-16(3,15(18)20-4)11-8-12-17(19,6-2)14-9-7-13-21-14/h1-2,7,9,13,19H,10-11H2,3-4H3
InChIKeyRDRBVKJIXBDWIV-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.16
Rot. Bonds4

About methyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate

methyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate (PubChem CID 134309976) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate.

Molecular Properties

Compound Namemethyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate
PubChem CID134309976
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Namemethyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate
SMILESC#CCC(C)(CC#CC(O)(C#C)c1cccs1)C(=O)OC
InChIInChI=1S/C17H16O3S/c1-5-10-16(3,15(18)20-4)11-8-12-17(19,6-2)14-9-7-13-21-14/h1-2,7,9,13,19H,10-11H2,3-4H3
InChIKeyRDRBVKJIXBDWIV-UHFFFAOYSA-N
XLogP2.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.16
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-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate?
The IUPAC name of methyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate (CID 134309976) is methyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate.
What is the SMILES notation for methyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate?
The canonical SMILES for methyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate is C#CCC(C)(CC#CC(O)(C#C)c1cccs1)C(=O)OC.
What is the InChIKey of methyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate?
The InChIKey is RDRBVKJIXBDWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-5-10-16(3,15(18)20-4)11-8-12-17(19,6-2)14-9-7-13-21-14/h1-2,7,9,13,19H,10-11H2,3-4H3.
What are the key properties of methyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate?
methyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate has a molecular weight of 300.38 g/mol, XLogP of 2.16, 4 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-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate is sourced from PubChem (CID 134309976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).