methyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate

C15H24O2 — CID 138756908

IUPACmethyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(C#CC(C)(C)C)C(C)(C)C1(C)C
InChIInChI=1S/C15H24O2/c1-12(2,3)9-10-15(11(16)17-8)13(4,5)14(15,6)7/h1-8H3
InChIKeyUOQSUVIHSBNWHP-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.26
Rot. Bonds1

About methyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate

methyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate (PubChem CID 138756908) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is methyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate
PubChem CID138756908
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Namemethyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(C#CC(C)(C)C)C(C)(C)C1(C)C
InChIInChI=1S/C15H24O2/c1-12(2,3)9-10-15(11(16)17-8)13(4,5)14(15,6)7/h1-8H3
InChIKeyUOQSUVIHSBNWHP-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.26
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 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate (CID 138756908) is methyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate is COC(=O)C1(C#CC(C)(C)C)C(C)(C)C1(C)C.
What is the InChIKey of methyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The InChIKey is UOQSUVIHSBNWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-12(2,3)9-10-15(11(16)17-8)13(4,5)14(15,6)7/h1-8H3.
What are the key properties of methyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate?
methyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate has a molecular weight of 236.35 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylate is sourced from PubChem (CID 138756908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).