methyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate

C10H14O2 — CID 11665466

IUPACmethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate
SMILESCC#CC1C(C(=O)OC)C1(C)C
InChIInChI=1S/C10H14O2/c1-5-6-7-8(9(11)12-4)10(7,2)3/h7-8H,1-4H3
InChIKeyVBQDOXWEVBJHDV-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.45
Rot. Bonds1

About methyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate

methyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate (PubChem CID 11665466) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate
PubChem CID11665466
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namemethyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate
SMILESCC#CC1C(C(=O)OC)C1(C)C
InChIInChI=1S/C10H14O2/c1-5-6-7-8(9(11)12-4)10(7,2)3/h7-8H,1-4H3
InChIKeyVBQDOXWEVBJHDV-UHFFFAOYSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.45
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 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate (CID 11665466) is methyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate is CC#CC1C(C(=O)OC)C1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate?
The InChIKey is VBQDOXWEVBJHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-5-6-7-8(9(11)12-4)10(7,2)3/h7-8H,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate?
methyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate has a molecular weight of 166.22 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-prop-1-ynylcyclopropane-1-carboxylate is sourced from PubChem (CID 11665466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).