(5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C18H22O3 — CID 23336343

IUPAC(5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CCc1cc(COC(=O)C2C(C=C(C)C)C2(C)C)co1
InChIInChI=1S/C18H22O3/c1-6-7-14-9-13(10-20-14)11-21-17(19)16-15(8-12(2)3)18(16,4)5/h1,8-10,15-16H,7,11H2,2-5H3
InChIKeyFDGUPZHFECYGTN-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.74
Rot. Bonds5

About (5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

(5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 23336343) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID23336343
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESC#CCc1cc(COC(=O)C2C(C=C(C)C)C2(C)C)co1
InChIInChI=1S/C18H22O3/c1-6-7-14-9-13(10-20-14)11-21-17(19)16-15(8-12(2)3)18(16,4)5/h1,8-10,15-16H,7,11H2,2-5H3
InChIKeyFDGUPZHFECYGTN-UHFFFAOYSA-N
XLogP3.74
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of (5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 23336343) is (5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for (5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C#CCc1cc(COC(=O)C2C(C=C(C)C)C2(C)C)co1.
What is the InChIKey of (5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is FDGUPZHFECYGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-6-7-14-9-13(10-20-14)11-21-17(19)16-15(8-12(2)3)18(16,4)5/h1,8-10,15-16H,7,11H2,2-5H3.
What are the key properties of (5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
(5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 23336343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).