methyl 2-prop-2-ynylcyclopropane-1-carboxylate

C8H10O2 — CID 556311

IUPACmethyl 2-prop-2-ynylcyclopropane-1-carboxylate
SMILESC#CCC1CC1C(=O)OC
InChIInChI=1S/C8H10O2/c1-3-4-6-5-7(6)8(9)10-2/h1,6-7H,4-5H2,2H3
InChIKeyPOOAPSKVFATISL-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.82
Rot. Bonds2

About methyl 2-prop-2-ynylcyclopropane-1-carboxylate

methyl 2-prop-2-ynylcyclopropane-1-carboxylate (PubChem CID 556311) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is methyl 2-prop-2-ynylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-prop-2-ynylcyclopropane-1-carboxylate
PubChem CID556311
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Namemethyl 2-prop-2-ynylcyclopropane-1-carboxylate
SMILESC#CCC1CC1C(=O)OC
InChIInChI=1S/C8H10O2/c1-3-4-6-5-7(6)8(9)10-2/h1,6-7H,4-5H2,2H3
InChIKeyPOOAPSKVFATISL-UHFFFAOYSA-N
XLogP0.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 2-prop-2-ynylcyclopropane-1-carboxylate?
The IUPAC name of methyl 2-prop-2-ynylcyclopropane-1-carboxylate (CID 556311) is methyl 2-prop-2-ynylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-prop-2-ynylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-prop-2-ynylcyclopropane-1-carboxylate is C#CCC1CC1C(=O)OC.
What is the InChIKey of methyl 2-prop-2-ynylcyclopropane-1-carboxylate?
The InChIKey is POOAPSKVFATISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-3-4-6-5-7(6)8(9)10-2/h1,6-7H,4-5H2,2H3.
What are the key properties of methyl 2-prop-2-ynylcyclopropane-1-carboxylate?
methyl 2-prop-2-ynylcyclopropane-1-carboxylate has a molecular weight of 138.17 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-prop-2-ynylcyclopropane-1-carboxylate is sourced from PubChem (CID 556311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).