but-3-yn-2-yl 2-methylcyclopropane-1-carboxylate

C9H12O2 — CID 130650394

IUPACbut-3-yn-2-yl 2-methylcyclopropane-1-carboxylate
SMILESC#CC(C)OC(=O)C1CC1C
InChIInChI=1S/C9H12O2/c1-4-7(3)11-9(10)8-5-6(8)2/h1,6-8H,5H2,2-3H3
InChIKeyLTTSXQVCCWOEEH-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.21
Rot. Bonds2

About but-3-yn-2-yl 2-methylcyclopropane-1-carboxylate

but-3-yn-2-yl 2-methylcyclopropane-1-carboxylate (PubChem CID 130650394) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is but-3-yn-2-yl 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namebut-3-yn-2-yl 2-methylcyclopropane-1-carboxylate
PubChem CID130650394
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namebut-3-yn-2-yl 2-methylcyclopropane-1-carboxylate
SMILESC#CC(C)OC(=O)C1CC1C
InChIInChI=1S/C9H12O2/c1-4-7(3)11-9(10)8-5-6(8)2/h1,6-8H,5H2,2-3H3
InChIKeyLTTSXQVCCWOEEH-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate
CID 131002700
but-3-yn-2-yl cyclobutanecarboxylate
CID 22212163
cis-[(1R,2R)-2-methylcyclopropanecarbonyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 124835796
2-(2-methylcyclopropanecarbonyl)oxypropyl 2-methylcyclopropane-1-carboxylate
CID 118199278
CID 101452840
CID 101452840
but-3-yn-2-yl carbonofluoridate
CID 126746139
2-methyl-1-[(2S)-2-methylcyclopropyl]propan-1-one
CID 166581252
propan-2-yl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735559
cis-[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 11921069
trans-[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7776677
1-cyanoethyl cyclopentanecarboxylate
CID 83695105
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837

Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl 2-methylcyclopropane-1-carboxylate?
The IUPAC name of but-3-yn-2-yl 2-methylcyclopropane-1-carboxylate (CID 130650394) is but-3-yn-2-yl 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for but-3-yn-2-yl 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for but-3-yn-2-yl 2-methylcyclopropane-1-carboxylate is C#CC(C)OC(=O)C1CC1C.
What is the InChIKey of but-3-yn-2-yl 2-methylcyclopropane-1-carboxylate?
The InChIKey is LTTSXQVCCWOEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-7(3)11-9(10)8-5-6(8)2/h1,6-8H,5H2,2-3H3.
What are the key properties of but-3-yn-2-yl 2-methylcyclopropane-1-carboxylate?
but-3-yn-2-yl 2-methylcyclopropane-1-carboxylate has a molecular weight of 152.19 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 130650394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).