3-(oxolan-3-yl)oxolane-3-carboxylic acid

C9H14O4 — CID 79426025

IUPAC3-(oxolan-3-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(C2CCOC2)CCOC1
InChIInChI=1S/C9H14O4/c10-8(11)9(2-4-13-6-9)7-1-3-12-5-7/h7H,1-6H2,(H,10,11)
InChIKeyCTHRVWLUODHKHC-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.51
Rot. Bonds2

About 3-(oxolan-3-yl)oxolane-3-carboxylic acid

3-(oxolan-3-yl)oxolane-3-carboxylic acid (PubChem CID 79426025) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-(oxolan-3-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(oxolan-3-yl)oxolane-3-carboxylic acid
PubChem CID79426025
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-(oxolan-3-yl)oxolane-3-carboxylic acid
SMILESO=C(O)C1(C2CCOC2)CCOC1
InChIInChI=1S/C9H14O4/c10-8(11)9(2-4-13-6-9)7-1-3-12-5-7/h7H,1-6H2,(H,10,11)
InChIKeyCTHRVWLUODHKHC-UHFFFAOYSA-N
XLogP0.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid
CID 79429126
3-(4-ethylcyclohexyl)oxolane-3-carboxylic acid
CID 79424843
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid
CID 79902944
3-(5-oxaspiro[3.5]nonan-8-yl)oxane-3-carboxylic acid
CID 103739463
2-(oxolan-3-yl)-1,3-dihydroindene-2-carboxylic acid
CID 79429170
4-butyl-1-(oxolan-3-yl)cyclohexane-1-carboxylic acid
CID 79424913
3,3-difluoro-1-(oxan-3-yl)cyclobutane-1-carboxylic acid
CID 115031854
3-hydroxy-1-(oxan-3-yl)cyclobutane-1-carboxylic acid
CID 115021943
3-methyl-1-(oxan-3-yl)cyclohexane-1-carboxylic acid
CID 107137942
3-hydroxy-3-methyl-1-(oxan-3-yl)cyclobutane-1-carboxylic acid
CID 115028730
6-(oxolan-3-yl)-1,4-dioxepan-6-ol
CID 130559698
(3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120690422

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-yl)oxolane-3-carboxylic acid?
The IUPAC name of 3-(oxolan-3-yl)oxolane-3-carboxylic acid (CID 79426025) is 3-(oxolan-3-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(oxolan-3-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(oxolan-3-yl)oxolane-3-carboxylic acid is O=C(O)C1(C2CCOC2)CCOC1.
What is the InChIKey of 3-(oxolan-3-yl)oxolane-3-carboxylic acid?
The InChIKey is CTHRVWLUODHKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c10-8(11)9(2-4-13-6-9)7-1-3-12-5-7/h7H,1-6H2,(H,10,11).
What are the key properties of 3-(oxolan-3-yl)oxolane-3-carboxylic acid?
3-(oxolan-3-yl)oxolane-3-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 79426025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).