methyl 3-cyclopropylprop-2-ynoate

C7H8O2 — CID 701378

IUPACmethyl 3-cyclopropylprop-2-ynoate
SMILESCOC(=O)C#CC1CC1
InChIInChI=1S/C7H8O2/c1-9-7(8)5-4-6-2-3-6/h6H,2-3H2,1H3
InChIKeyJXHTVVYMKULOIV-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.57
Rot. Bonds

About methyl 3-cyclopropylprop-2-ynoate

methyl 3-cyclopropylprop-2-ynoate (PubChem CID 701378) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is methyl 3-cyclopropylprop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-cyclopropylprop-2-ynoate
PubChem CID701378
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Namemethyl 3-cyclopropylprop-2-ynoate
SMILESCOC(=O)C#CC1CC1
InChIInChI=1S/C7H8O2/c1-9-7(8)5-4-6-2-3-6/h6H,2-3H2,1H3
InChIKeyJXHTVVYMKULOIV-UHFFFAOYSA-N
XLogP0.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.57
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropylprop-2-ynoate?
The IUPAC name of methyl 3-cyclopropylprop-2-ynoate (CID 701378) is methyl 3-cyclopropylprop-2-ynoate.
What is the SMILES notation for methyl 3-cyclopropylprop-2-ynoate?
The canonical SMILES for methyl 3-cyclopropylprop-2-ynoate is COC(=O)C#CC1CC1.
What is the InChIKey of methyl 3-cyclopropylprop-2-ynoate?
The InChIKey is JXHTVVYMKULOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-9-7(8)5-4-6-2-3-6/h6H,2-3H2,1H3.
What are the key properties of methyl 3-cyclopropylprop-2-ynoate?
methyl 3-cyclopropylprop-2-ynoate has a molecular weight of 124.14 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropylprop-2-ynoate is sourced from PubChem (CID 701378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).