1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid

C9H10O2 — CID 45084734

IUPAC1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C#CC2CC2)CC1
InChIInChI=1S/C9H10O2/c10-8(11)9(5-6-9)4-3-7-1-2-7/h7H,1-2,5-6H2,(H,10,11)
InChIKeyVNBKGHXNKRBOPE-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.26
Rot. Bonds1

About 1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid

1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid (PubChem CID 45084734) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid
PubChem CID45084734
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C#CC2CC2)CC1
InChIInChI=1S/C9H10O2/c10-8(11)9(5-6-9)4-3-7-1-2-7/h7H,1-2,5-6H2,(H,10,11)
InChIKeyVNBKGHXNKRBOPE-UHFFFAOYSA-N
XLogP1.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid (CID 45084734) is 1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid is O=C(O)C1(C#CC2CC2)CC1.
What is the InChIKey of 1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid?
The InChIKey is VNBKGHXNKRBOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c10-8(11)9(5-6-9)4-3-7-1-2-7/h7H,1-2,5-6H2,(H,10,11).
What are the key properties of 1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid?
1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid has a molecular weight of 150.18 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethynyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 45084734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).