methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate

C19H16O3S — CID 134309956

IUPACmethyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate
SMILESC#CC(O)C#CCC(C)(CC#CC#Cc1cccs1)C(=O)OC
InChIInChI=1S/C19H16O3S/c1-4-16(20)10-8-14-19(2,18(21)22-3)13-7-5-6-11-17-12-9-15-23-17/h1,9,12,15-16,20H,13-14H2,2-3H3
InChIKeyNDCUCDWQCBNQBD-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.06
Rot. Bonds3

About methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate

methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate (PubChem CID 134309956) has the molecular formula C19H16O3S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate.

Molecular Properties

Compound Namemethyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate
PubChem CID134309956
Molecular FormulaC19H16O3S
Molecular Weight324.40 g/mol
Exact Mass324.08
IUPAC Namemethyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate
SMILESC#CC(O)C#CCC(C)(CC#CC#Cc1cccs1)C(=O)OC
InChIInChI=1S/C19H16O3S/c1-4-16(20)10-8-14-19(2,18(21)22-3)13-7-5-6-11-17-12-9-15-23-17/h1,9,12,15-16,20H,13-14H2,2-3H3
InChIKeyNDCUCDWQCBNQBD-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate with MolForge

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Related Compounds

[(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate
CID 163186129
3-(1-Methoxy-3-thiophen-2-ylprop-2-ynyl)-3-methylpentane-2,4-dione
CID 101965392
Methyl 6-hydroxy-2-methyl-2-(5-thiophen-3-ylpenta-2,4-diynyl)octa-4,7-diynoate
CID 134309951
Methyl 6-hydroxy-2-methyl-2-(3-thiophen-3-ylprop-2-ynyl)octa-4,7-diynoate
CID 134309971
Methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate
CID 134309974
Methyl 6-hydroxy-2-methyl-2-prop-2-ynyl-6-thiophen-2-ylocta-4,7-diynoate
CID 134309976
Dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate
CID 134313584
Dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate
CID 134313607
Dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate
CID 141473648
3-Thiophen-2-ylprop-2-ynyl 2,2-dimethylpropanoate
CID 148046387
3,3-Dimethyl-5-thiophen-2-ylpent-4-ynoic acid
CID 175363456
Methyl 3-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methylsulfanyl]propanoate
CID 61731150

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate?
The IUPAC name of methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate (CID 134309956) is methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate.
What is the SMILES notation for methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate?
The canonical SMILES for methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate is C#CC(O)C#CCC(C)(CC#CC#Cc1cccs1)C(=O)OC.
What is the InChIKey of methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate?
The InChIKey is NDCUCDWQCBNQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3S/c1-4-16(20)10-8-14-19(2,18(21)22-3)13-7-5-6-11-17-12-9-15-23-17/h1,9,12,15-16,20H,13-14H2,2-3H3.
What are the key properties of methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate?
methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate has a molecular weight of 324.40 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-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate is sourced from PubChem (CID 134309956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).