5-ethyloxane-3-carboxylic acid

C8H14O3 — CID 155745522

IUPAC5-ethyloxane-3-carboxylic acid
SMILESCCC1COCC(C(=O)O)C1
InChIInChI=1S/C8H14O3/c1-2-6-3-7(8(9)10)5-11-4-6/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyPTJMCNNRXRNJEG-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.13
Rot. Bonds2

About 5-ethyloxane-3-carboxylic acid

5-ethyloxane-3-carboxylic acid (PubChem CID 155745522) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 5-ethyloxane-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyloxane-3-carboxylic acid
PubChem CID155745522
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name5-ethyloxane-3-carboxylic acid
SMILESCCC1COCC(C(=O)O)C1
InChIInChI=1S/C8H14O3/c1-2-6-3-7(8(9)10)5-11-4-6/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyPTJMCNNRXRNJEG-UHFFFAOYSA-N
XLogP1.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-5-(2-boronoethyl)oxane-3-carboxylic acid
CID 145395392
(3S,5S)-5-hydroxyoxane-3-carboxylic acid
CID 68653500
(3R,5R)-5-hydroxyoxane-3-carboxylic acid
CID 68653499
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
4-ethylcyclohexane-1-carboxylic acid;hydrochloride
CID 67721587
(3S,5S)-5-hydroxyoxepane-3-carboxylic acid
CID 68653290
(3S,5S)-5-methyloxolane-3-carboxylic acid
CID 97300455
3-octylcyclobutane-1-carboxylic acid
CID 19430953
(1S,5S)-9-oxo-3-oxabicyclo[3.3.1]nonane-7-carboxylic acid
CID 98124662
2,2-dimethyl-1-(oxetan-3-yl)propan-1-one
CID 58961075
3-(3-ethylazetidin-1-yl)cyclopentane-1-carboxylic acid
CID 79689061
bis(oxetan-3-yl)methanone
CID 151302953

Frequently Asked Questions

What is the IUPAC name of 5-ethyloxane-3-carboxylic acid?
The IUPAC name of 5-ethyloxane-3-carboxylic acid (CID 155745522) is 5-ethyloxane-3-carboxylic acid.
What is the SMILES notation for 5-ethyloxane-3-carboxylic acid?
The canonical SMILES for 5-ethyloxane-3-carboxylic acid is CCC1COCC(C(=O)O)C1.
What is the InChIKey of 5-ethyloxane-3-carboxylic acid?
The InChIKey is PTJMCNNRXRNJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-2-6-3-7(8(9)10)5-11-4-6/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 5-ethyloxane-3-carboxylic acid?
5-ethyloxane-3-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyloxane-3-carboxylic acid is sourced from PubChem (CID 155745522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).