1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid

C14H22O2 — CID 534453

IUPAC1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)C#CC1(C(=O)O)C(C)(C)C1(C)C
InChIInChI=1S/C14H22O2/c1-11(2,3)8-9-14(10(15)16)12(4,5)13(14,6)7/h1-7H3,(H,15,16)
InChIKeyLQKPHWXMUQOTAK-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.17
Rot. Bonds1

About 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid

1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid (PubChem CID 534453) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
PubChem CID534453
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)C#CC1(C(=O)O)C(C)(C)C1(C)C
InChIInChI=1S/C14H22O2/c1-11(2,3)8-9-14(10(15)16)12(4,5)13(14,6)7/h1-7H3,(H,15,16)
InChIKeyLQKPHWXMUQOTAK-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid (CID 534453) is 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid is CC(C)(C)C#CC1(C(=O)O)C(C)(C)C1(C)C.
What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid?
The InChIKey is LQKPHWXMUQOTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-11(2,3)8-9-14(10(15)16)12(4,5)13(14,6)7/h1-7H3,(H,15,16).
What are the key properties of 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid?
1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid has a molecular weight of 222.33 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbut-1-ynyl)-2,2,3,3-tetramethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 534453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).