methyl 3-(furan-3-yl)prop-2-ynoate

C8H6O3 — CID 45079420

IUPACmethyl 3-(furan-3-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccoc1
InChIInChI=1S/C8H6O3/c1-10-8(9)3-2-7-4-5-11-6-7/h4-6H,1H3
InChIKeyOHQKPRGBXDXNIQ-UHFFFAOYSA-N
MW150.13 g/mol
LogP0.80
Rot. Bonds

About methyl 3-(furan-3-yl)prop-2-ynoate

methyl 3-(furan-3-yl)prop-2-ynoate (PubChem CID 45079420) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is methyl 3-(furan-3-yl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(furan-3-yl)prop-2-ynoate
PubChem CID45079420
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Namemethyl 3-(furan-3-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ccoc1
InChIInChI=1S/C8H6O3/c1-10-8(9)3-2-7-4-5-11-6-7/h4-6H,1H3
InChIKeyOHQKPRGBXDXNIQ-UHFFFAOYSA-N
XLogP0.80
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 3-(furan-3-yl)prop-2-ynoate?
The IUPAC name of methyl 3-(furan-3-yl)prop-2-ynoate (CID 45079420) is methyl 3-(furan-3-yl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(furan-3-yl)prop-2-ynoate?
The canonical SMILES for methyl 3-(furan-3-yl)prop-2-ynoate is COC(=O)C#Cc1ccoc1.
What is the InChIKey of methyl 3-(furan-3-yl)prop-2-ynoate?
The InChIKey is OHQKPRGBXDXNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c1-10-8(9)3-2-7-4-5-11-6-7/h4-6H,1H3.
What are the key properties of methyl 3-(furan-3-yl)prop-2-ynoate?
methyl 3-(furan-3-yl)prop-2-ynoate has a molecular weight of 150.13 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(furan-3-yl)prop-2-ynoate is sourced from PubChem (CID 45079420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).