dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate

C18H16O5S — CID 134313584

IUPACdimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate
SMILESC#CC(O)C#CCC(CC#Cc1cccs1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H16O5S/c1-4-14(19)8-5-11-18(16(20)22-2,17(21)23-3)12-6-9-15-10-7-13-24-15/h1,7,10,13-14,19H,11-12H2,2-3H3
InChIKeyGBOSVACBOSFETF-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.21
Rot. Bonds4

About dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate

dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate (PubChem CID 134313584) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate
PubChem CID134313584
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Namedimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate
SMILESC#CC(O)C#CCC(CC#Cc1cccs1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H16O5S/c1-4-14(19)8-5-11-18(16(20)22-2,17(21)23-3)12-6-9-15-10-7-13-24-15/h1,7,10,13-14,19H,11-12H2,2-3H3
InChIKeyGBOSVACBOSFETF-UHFFFAOYSA-N
XLogP1.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate (CID 134313584) is dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate is C#CC(O)C#CCC(CC#Cc1cccs1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate?
The InChIKey is GBOSVACBOSFETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S/c1-4-14(19)8-5-11-18(16(20)22-2,17(21)23-3)12-6-9-15-10-7-13-24-15/h1,7,10,13-14,19H,11-12H2,2-3H3.
What are the key properties of dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate?
dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate has a molecular weight of 344.39 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate is sourced from PubChem (CID 134313584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).