cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate

C13H20O3 — CID 86739227

IUPACcis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate
SMILESCC(=O)/C=C/[C@@H]1[C@@H](C(=O)OC(C)C)C1(C)C
InChIInChI=1S/C13H20O3/c1-8(2)16-12(15)11-10(13(11,4)5)7-6-9(3)14/h6-8,10-11H,1-5H3/b7-6+/t10-,11+/m1/s1
InChIKeyZKTNWBRWXVXCEP-JNQBIPAQSA-N
MW224.30 g/mol
LogP2.36
Rot. Bonds4

About cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate

cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate (PubChem CID 86739227) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate
PubChem CID86739227
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namecis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate
SMILESCC(=O)/C=C/[C@@H]1[C@@H](C(=O)OC(C)C)C1(C)C
InChIInChI=1S/C13H20O3/c1-8(2)16-12(15)11-10(13(11,4)5)7-6-9(3)14/h6-8,10-11H,1-5H3/b7-6+/t10-,11+/m1/s1
InChIKeyZKTNWBRWXVXCEP-JNQBIPAQSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.36
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-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate (CID 86739227) is cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate is CC(=O)/C=C/[C@@H]1[C@@H](C(=O)OC(C)C)C1(C)C.
What is the InChIKey of cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is ZKTNWBRWXVXCEP-JNQBIPAQSA-N. The full InChI is InChI=1S/C13H20O3/c1-8(2)16-12(15)11-10(13(11,4)5)7-6-9(3)14/h6-8,10-11H,1-5H3/b7-6+/t10-,11+/m1/s1.
What are the key properties of cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate?
cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 86739227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).