trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate

C14H22O4 — CID 23260334

IUPACtrans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](CC(C)(C(C)=O)C(C)=O)C1(C)C
InChIInChI=1S/C14H22O4/c1-8(15)14(5,9(2)16)7-10-11(12(17)18-6)13(10,3)4/h10-11H,7H2,1-6H3/t10-,11-/m1/s1
InChIKeyUYVPLWAJBGWCFS-GHMZBOCLSA-N
MW254.33 g/mol
LogP2.01
Rot. Bonds5

About trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 23260334) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID23260334
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nametrans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](CC(C)(C(C)=O)C(C)=O)C1(C)C
InChIInChI=1S/C14H22O4/c1-8(15)14(5,9(2)16)7-10-11(12(17)18-6)13(10,3)4/h10-11H,7H2,1-6H3/t10-,11-/m1/s1
InChIKeyUYVPLWAJBGWCFS-GHMZBOCLSA-N
XLogP2.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 23260334) is trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@H]1[C@@H](CC(C)(C(C)=O)C(C)=O)C1(C)C.
What is the InChIKey of trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is UYVPLWAJBGWCFS-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H22O4/c1-8(15)14(5,9(2)16)7-10-11(12(17)18-6)13(10,3)4/h10-11H,7H2,1-6H3/t10-,11-/m1/s1.
What are the key properties of trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 23260334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).