ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate

C14H14O2 — CID 176935237

IUPACethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc2c(c1)CCC2
InChIInChI=1S/C14H14O2/c1-2-16-14(15)9-7-11-6-8-12-4-3-5-13(12)10-11/h6,8,10H,2-5H2,1H3
InChIKeyPIBOXAQAENPFOA-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.09
Rot. Bonds1

About ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate

ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate (PubChem CID 176935237) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate
PubChem CID176935237
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Nameethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1ccc2c(c1)CCC2
InChIInChI=1S/C14H14O2/c1-2-16-14(15)9-7-11-6-8-12-4-3-5-13(12)10-11/h6,8,10H,2-5H2,1H3
InChIKeyPIBOXAQAENPFOA-UHFFFAOYSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate?
The IUPAC name of ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate (CID 176935237) is ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate is CCOC(=O)C#Cc1ccc2c(c1)CCC2.
What is the InChIKey of ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate?
The InChIKey is PIBOXAQAENPFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-2-16-14(15)9-7-11-6-8-12-4-3-5-13(12)10-11/h6,8,10H,2-5H2,1H3.
What are the key properties of ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate?
ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate has a molecular weight of 214.26 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dihydro-1H-inden-5-yl)prop-2-ynoate is sourced from PubChem (CID 176935237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).