methyl 5-cyclopropylpent-2-ynoate

C9H12O2 — CID 131059236

IUPACmethyl 5-cyclopropylpent-2-ynoate
SMILESCOC(=O)C#CCCC1CC1
InChIInChI=1S/C9H12O2/c1-11-9(10)5-3-2-4-8-6-7-8/h8H,2,4,6-7H2,1H3
InChIKeyNBEQGLZQYFZLCT-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.35
Rot. Bonds2

About methyl 5-cyclopropylpent-2-ynoate

methyl 5-cyclopropylpent-2-ynoate (PubChem CID 131059236) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is methyl 5-cyclopropylpent-2-ynoate.

Molecular Properties

Compound Namemethyl 5-cyclopropylpent-2-ynoate
PubChem CID131059236
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namemethyl 5-cyclopropylpent-2-ynoate
SMILESCOC(=O)C#CCCC1CC1
InChIInChI=1S/C9H12O2/c1-11-9(10)5-3-2-4-8-6-7-8/h8H,2,4,6-7H2,1H3
InChIKeyNBEQGLZQYFZLCT-UHFFFAOYSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.35
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 5-cyclopropylpent-2-ynoate?
The IUPAC name of methyl 5-cyclopropylpent-2-ynoate (CID 131059236) is methyl 5-cyclopropylpent-2-ynoate.
What is the SMILES notation for methyl 5-cyclopropylpent-2-ynoate?
The canonical SMILES for methyl 5-cyclopropylpent-2-ynoate is COC(=O)C#CCCC1CC1.
What is the InChIKey of methyl 5-cyclopropylpent-2-ynoate?
The InChIKey is NBEQGLZQYFZLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-11-9(10)5-3-2-4-8-6-7-8/h8H,2,4,6-7H2,1H3.
What are the key properties of methyl 5-cyclopropylpent-2-ynoate?
methyl 5-cyclopropylpent-2-ynoate has a molecular weight of 152.19 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropylpent-2-ynoate is sourced from PubChem (CID 131059236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).