3-methyloxane-3-carboxylic acid

C7H12O3 — CID 63015586

IUPAC3-methyloxane-3-carboxylic acid
SMILESCC1(C(=O)O)CCCOC1
InChIInChI=1S/C7H12O3/c1-7(6(8)9)3-2-4-10-5-7/h2-5H2,1H3,(H,8,9)
InChIKeyGYXCLKMUISFKJR-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.89
Rot. Bonds1

About 3-methyloxane-3-carboxylic acid

3-methyloxane-3-carboxylic acid (PubChem CID 63015586) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-methyloxane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyloxane-3-carboxylic acid
PubChem CID63015586
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-methyloxane-3-carboxylic acid
SMILESCC1(C(=O)O)CCCOC1
InChIInChI=1S/C7H12O3/c1-7(6(8)9)3-2-4-10-5-7/h2-5H2,1H3,(H,8,9)
InChIKeyGYXCLKMUISFKJR-UHFFFAOYSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyloxane-3-carboxylic acid?
The IUPAC name of 3-methyloxane-3-carboxylic acid (CID 63015586) is 3-methyloxane-3-carboxylic acid.
What is the SMILES notation for 3-methyloxane-3-carboxylic acid?
The canonical SMILES for 3-methyloxane-3-carboxylic acid is CC1(C(=O)O)CCCOC1.
What is the InChIKey of 3-methyloxane-3-carboxylic acid?
The InChIKey is GYXCLKMUISFKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(6(8)9)3-2-4-10-5-7/h2-5H2,1H3,(H,8,9).
What are the key properties of 3-methyloxane-3-carboxylic acid?
3-methyloxane-3-carboxylic acid has a molecular weight of 144.17 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloxane-3-carboxylic acid is sourced from PubChem (CID 63015586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).