2-methyloxane-4-carboxylic acid

C7H12O3 — CID 3729256

IUPAC2-methyloxane-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCO1
InChIInChI=1S/C7H12O3/c1-5-4-6(7(8)9)2-3-10-5/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyYKGYMBGOLZPBOL-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.89
Rot. Bonds1

About 2-methyloxane-4-carboxylic acid

2-methyloxane-4-carboxylic acid (PubChem CID 3729256) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-methyloxane-4-carboxylic acid.

Molecular Properties

Compound Name2-methyloxane-4-carboxylic acid
PubChem CID3729256
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-methyloxane-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCO1
InChIInChI=1S/C7H12O3/c1-5-4-6(7(8)9)2-3-10-5/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyYKGYMBGOLZPBOL-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 2-methyloxane-4-carboxylic acid?
The IUPAC name of 2-methyloxane-4-carboxylic acid (CID 3729256) is 2-methyloxane-4-carboxylic acid.
What is the SMILES notation for 2-methyloxane-4-carboxylic acid?
The canonical SMILES for 2-methyloxane-4-carboxylic acid is CC1CC(C(=O)O)CCO1.
What is the InChIKey of 2-methyloxane-4-carboxylic acid?
The InChIKey is YKGYMBGOLZPBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-5-4-6(7(8)9)2-3-10-5/h5-6H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-methyloxane-4-carboxylic acid?
2-methyloxane-4-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 2-methyloxane-4-carboxylic acid is sourced from PubChem (CID 3729256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).