3-ethyloxane-3-carboxylic acid

C8H14O3 — CID 63013275

IUPAC3-ethyloxane-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCOC1
InChIInChI=1S/C8H14O3/c1-2-8(7(9)10)4-3-5-11-6-8/h2-6H2,1H3,(H,9,10)
InChIKeyIMPOPKJJPQMSEO-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.28
Rot. Bonds2

About 3-ethyloxane-3-carboxylic acid

3-ethyloxane-3-carboxylic acid (PubChem CID 63013275) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-ethyloxane-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyloxane-3-carboxylic acid
PubChem CID63013275
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-ethyloxane-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCOC1
InChIInChI=1S/C8H14O3/c1-2-8(7(9)10)4-3-5-11-6-8/h2-6H2,1H3,(H,9,10)
InChIKeyIMPOPKJJPQMSEO-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyloxane-3-carboxylic acid?
The IUPAC name of 3-ethyloxane-3-carboxylic acid (CID 63013275) is 3-ethyloxane-3-carboxylic acid.
What is the SMILES notation for 3-ethyloxane-3-carboxylic acid?
The canonical SMILES for 3-ethyloxane-3-carboxylic acid is CCC1(C(=O)O)CCCOC1.
What is the InChIKey of 3-ethyloxane-3-carboxylic acid?
The InChIKey is IMPOPKJJPQMSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-2-8(7(9)10)4-3-5-11-6-8/h2-6H2,1H3,(H,9,10).
What are the key properties of 3-ethyloxane-3-carboxylic acid?
3-ethyloxane-3-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyloxane-3-carboxylic acid is sourced from PubChem (CID 63013275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).