cis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate

C14H22O3 — CID 57082039

IUPACcis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate
SMILESCC(=O)C=C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C14H22O3/c1-9(15)7-8-10-11(14(10,5)6)12(16)17-13(2,3)4/h7-8,10-11H,1-6H3/t10-,11+/m1/s1
InChIKeyOLLJMSYTZWBSTH-MNOVXSKESA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds3

About cis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate

cis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate (PubChem CID 57082039) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is cis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate
PubChem CID57082039
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namecis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate
SMILESCC(=O)C=C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C14H22O3/c1-9(15)7-8-10-11(14(10,5)6)12(16)17-13(2,3)4/h7-8,10-11H,1-6H3/t10-,11+/m1/s1
InChIKeyOLLJMSYTZWBSTH-MNOVXSKESA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate (CID 57082039) is cis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate is CC(=O)C=C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of cis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is OLLJMSYTZWBSTH-MNOVXSKESA-N. The full InChI is InChI=1S/C14H22O3/c1-9(15)7-8-10-11(14(10,5)6)12(16)17-13(2,3)4/h7-8,10-11H,1-6H3/t10-,11+/m1/s1.
What are the key properties of cis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate?
cis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 57082039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).