ethyl 3-cyclopropylprop-2-ynoate

C8H10O2 — CID 639964

IUPACethyl 3-cyclopropylprop-2-ynoate
SMILESCCOC(=O)C#CC1CC1
InChIInChI=1S/C8H10O2/c1-2-10-8(9)6-5-7-3-4-7/h7H,2-4H2,1H3
InChIKeyYQKWSKCBPAMHEJ-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.96
Rot. Bonds1

About ethyl 3-cyclopropylprop-2-ynoate

ethyl 3-cyclopropylprop-2-ynoate (PubChem CID 639964) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is ethyl 3-cyclopropylprop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-cyclopropylprop-2-ynoate
PubChem CID639964
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Nameethyl 3-cyclopropylprop-2-ynoate
SMILESCCOC(=O)C#CC1CC1
InChIInChI=1S/C8H10O2/c1-2-10-8(9)6-5-7-3-4-7/h7H,2-4H2,1H3
InChIKeyYQKWSKCBPAMHEJ-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-cyclopropylprop-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropylprop-2-ynoate?
The IUPAC name of ethyl 3-cyclopropylprop-2-ynoate (CID 639964) is ethyl 3-cyclopropylprop-2-ynoate.
What is the SMILES notation for ethyl 3-cyclopropylprop-2-ynoate?
The canonical SMILES for ethyl 3-cyclopropylprop-2-ynoate is CCOC(=O)C#CC1CC1.
What is the InChIKey of ethyl 3-cyclopropylprop-2-ynoate?
The InChIKey is YQKWSKCBPAMHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-2-10-8(9)6-5-7-3-4-7/h7H,2-4H2,1H3.
What are the key properties of ethyl 3-cyclopropylprop-2-ynoate?
ethyl 3-cyclopropylprop-2-ynoate has a molecular weight of 138.17 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropylprop-2-ynoate is sourced from PubChem (CID 639964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).