1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one

C12H22O3 — CID 10998383

IUPAC1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one
SMILESCOC(C[C@@H]1[C@H](CC(C)=O)C1(C)C)OC
InChIInChI=1S/C12H22O3/c1-8(13)6-9-10(12(9,2)3)7-11(14-4)15-5/h9-11H,6-7H2,1-5H3/t9-,10+/m0/s1
InChIKeyWPBZUNBJHNVHGQ-VHSXEESVSA-N
MW214.30 g/mol
LogP2.25
Rot. Bonds6

About 1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one

1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one (PubChem CID 10998383) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one
PubChem CID10998383
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one
SMILESCOC(C[C@@H]1[C@H](CC(C)=O)C1(C)C)OC
InChIInChI=1S/C12H22O3/c1-8(13)6-9-10(12(9,2)3)7-11(14-4)15-5/h9-11H,6-7H2,1-5H3/t9-,10+/m0/s1
InChIKeyWPBZUNBJHNVHGQ-VHSXEESVSA-N
XLogP2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one?
The IUPAC name of 1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one (CID 10998383) is 1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one.
What is the SMILES notation for 1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one?
The canonical SMILES for 1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one is COC(C[C@@H]1[C@H](CC(C)=O)C1(C)C)OC.
What is the InChIKey of 1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one?
The InChIKey is WPBZUNBJHNVHGQ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22O3/c1-8(13)6-9-10(12(9,2)3)7-11(14-4)15-5/h9-11H,6-7H2,1-5H3/t9-,10+/m0/s1.
What are the key properties of 1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one?
1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]propan-2-one is sourced from PubChem (CID 10998383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).