trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate

C9H14O4 — CID 13272137

IUPACtrans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOCOC(=O)[C@@H]1[C@H](C=O)C1(C)C
InChIInChI=1S/C9H14O4/c1-9(2)6(4-10)7(9)8(11)13-5-12-3/h4,6-7H,5H2,1-3H3/t6-,7-/m0/s1
InChIKeyKFFVXKYZOZIFPM-BQBZGAKWSA-N
MW186.21 g/mol
LogP0.60
Rot. Bonds4

About trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate

trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 13272137) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID13272137
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nametrans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOCOC(=O)[C@@H]1[C@H](C=O)C1(C)C
InChIInChI=1S/C9H14O4/c1-9(2)6(4-10)7(9)8(11)13-5-12-3/h4,6-7H,5H2,1-3H3/t6-,7-/m0/s1
InChIKeyKFFVXKYZOZIFPM-BQBZGAKWSA-N
XLogP0.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

3-methoxypropyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 87095939
2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 87119669
butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073779
cis-methoxymethyl (1R,3R)-3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 57110115
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 19351655
butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073793
trans-ethyl (1R,3S)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739238
cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 94862316
ethyl 3-(methoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 149163256
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 102330992
[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl (1R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 15515195

Frequently Asked Questions

What is the IUPAC name of trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate (CID 13272137) is trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate is COCOC(=O)[C@@H]1[C@H](C=O)C1(C)C.
What is the InChIKey of trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is KFFVXKYZOZIFPM-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)6(4-10)7(9)8(11)13-5-12-3/h4,6-7H,5H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 13272137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).