dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate

C18H16O5S — CID 134313569

IUPACdimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC#CC(O)(C#C)c1cccs1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H16O5S/c1-5-10-17(15(19)22-3,16(20)23-4)11-8-12-18(21,6-2)14-9-7-13-24-14/h1-2,7,9,13,21H,10-11H2,3-4H3
InChIKeyFBBWZKIKUIUGPS-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.32
Rot. Bonds5

About dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate

dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate (PubChem CID 134313569) has the molecular formula C18H16O5S and a molecular weight of 344.39 g/mol. Its IUPAC name is dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate
PubChem CID134313569
Molecular FormulaC18H16O5S
Molecular Weight344.39 g/mol
Exact Mass344.07
IUPAC Namedimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC#CC(O)(C#C)c1cccs1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H16O5S/c1-5-10-17(15(19)22-3,16(20)23-4)11-8-12-18(21,6-2)14-9-7-13-24-14/h1-2,7,9,13,21H,10-11H2,3-4H3
InChIKeyFBBWZKIKUIUGPS-UHFFFAOYSA-N
XLogP1.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.32
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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Related Compounds

Methyl 3-hydroxy-3-thiophen-2-ylbutanoate
CID 10899643
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
Diethyl thenyl malonate
CID 25021527
Dimethyl 2-but-2-ynyl-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate
CID 102452859

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate (CID 134313569) is dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate is C#CCC(CC#CC(O)(C#C)c1cccs1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate?
The InChIKey is FBBWZKIKUIUGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5S/c1-5-10-17(15(19)22-3,16(20)23-4)11-8-12-18(21,6-2)14-9-7-13-24-14/h1-2,7,9,13,21H,10-11H2,3-4H3.
What are the key properties of dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate?
dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate has a molecular weight of 344.39 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 134313569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).