ethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate

C13H14O3S — CID 71382180

IUPACethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate
SMILESCCOC(=O)CC(O)C=CC#Cc1cccs1
InChIInChI=1S/C13H14O3S/c1-2-16-13(15)10-11(14)6-3-4-7-12-8-5-9-17-12/h3,5-6,8-9,11,14H,2,10H2,1H3
InChIKeyAXLROUGOHXNHRX-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.97
Rot. Bonds4

About ethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate

ethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate (PubChem CID 71382180) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate
PubChem CID71382180
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Nameethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate
SMILESCCOC(=O)CC(O)C=CC#Cc1cccs1
InChIInChI=1S/C13H14O3S/c1-2-16-13(15)10-11(14)6-3-4-7-12-8-5-9-17-12/h3,5-6,8-9,11,14H,2,10H2,1H3
InChIKeyAXLROUGOHXNHRX-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.97
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 ethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate?
The IUPAC name of ethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate (CID 71382180) is ethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate.
What is the SMILES notation for ethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate?
The canonical SMILES for ethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate is CCOC(=O)CC(O)C=CC#Cc1cccs1.
What is the InChIKey of ethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate?
The InChIKey is AXLROUGOHXNHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-2-16-13(15)10-11(14)6-3-4-7-12-8-5-9-17-12/h3,5-6,8-9,11,14H,2,10H2,1H3.
What are the key properties of ethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate?
ethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate has a molecular weight of 250.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-7-thiophen-2-ylhept-4-en-6-ynoate is sourced from PubChem (CID 71382180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).