2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid

C12H18O4 — CID 116872221

IUPAC2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C1(C2CCOCC2)COC1
InChIInChI=1S/C12H18O4/c13-11(14)9-5-10(9)12(6-16-7-12)8-1-3-15-4-2-8/h8-10H,1-7H2,(H,13,14)
InChIKeyAYCZKOYWDRQPIA-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.15
Rot. Bonds3

About 2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid

2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 116872221) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
PubChem CID116872221
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C1(C2CCOCC2)COC1
InChIInChI=1S/C12H18O4/c13-11(14)9-5-10(9)12(6-16-7-12)8-1-3-15-4-2-8/h8-10H,1-7H2,(H,13,14)
InChIKeyAYCZKOYWDRQPIA-UHFFFAOYSA-N
XLogP1.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(oxan-4-yl)oxetan-3-yl]cyclobutan-1-amine
CID 116871358
(1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid
CID 98513301
3-(oxan-4-yl)oxetane-3-thiol
CID 116872935
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
2-(oxan-4-yl)cycloheptane-1-carboxylic acid
CID 81009329
2-(methylamino)-2-[3-(oxan-4-yl)oxetan-3-yl]acetic acid
CID 116875690
2-[3-(oxan-4-yl)oxetan-3-yl]butanoic acid
CID 116875224
4-[3-(oxan-4-yl)oxetan-3-yl]benzoic acid
CID 116872244
2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116872211
[3-(oxan-4-yl)oxetan-3-yl]hydrazine
CID 116876341
(4R)-3-hydroxyoxane-4-carboxylic acid
CID 156677456
2,3,4,4a,5,6,8,8a-octahydro-1H-pyrano[3,4-b]pyridine-4-carboxylic acid
CID 83915202

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid (CID 116872221) is 2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C1(C2CCOCC2)COC1.
What is the InChIKey of 2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is AYCZKOYWDRQPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c13-11(14)9-5-10(9)12(6-16-7-12)8-1-3-15-4-2-8/h8-10H,1-7H2,(H,13,14).
What are the key properties of 2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid?
2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-4-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116872221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).