methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate

C14H24O5 — CID 14106967

IUPACmethyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)C[C@H]1[C@@H](CC(OC)OC)C1(C)C
InChIInChI=1S/C14H24O5/c1-14(2)10(6-9(15)7-12(16)17-3)11(14)8-13(18-4)19-5/h10-11,13H,6-8H2,1-5H3/t10-,11+/m0/s1
InChIKeyDRSLONFARNYDEA-WDEREUQCSA-N
MW272.34 g/mol
LogP1.79
Rot. Bonds8

About methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate

methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate (PubChem CID 14106967) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate
PubChem CID14106967
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namemethyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)C[C@H]1[C@@H](CC(OC)OC)C1(C)C
InChIInChI=1S/C14H24O5/c1-14(2)10(6-9(15)7-12(16)17-3)11(14)8-13(18-4)19-5/h10-11,13H,6-8H2,1-5H3/t10-,11+/m0/s1
InChIKeyDRSLONFARNYDEA-WDEREUQCSA-N
XLogP1.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate?
The IUPAC name of methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate (CID 14106967) is methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate?
The canonical SMILES for methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate is COC(=O)CC(=O)C[C@H]1[C@@H](CC(OC)OC)C1(C)C.
What is the InChIKey of methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate?
The InChIKey is DRSLONFARNYDEA-WDEREUQCSA-N. The full InChI is InChI=1S/C14H24O5/c1-14(2)10(6-9(15)7-12(16)17-3)11(14)8-13(18-4)19-5/h10-11,13H,6-8H2,1-5H3/t10-,11+/m0/s1.
What are the key properties of methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate?
methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate has a molecular weight of 272.34 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,3R)-3-(2,2-dimethoxyethyl)-2,2-dimethylcyclopropyl]-3-oxobutanoate is sourced from PubChem (CID 14106967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).