3-methyloxane-4-carboxylic acid

C7H12O3 — CID 55300763

IUPAC3-methyloxane-4-carboxylic acid
SMILESCC1COCCC1C(=O)O
InChIInChI=1S/C7H12O3/c1-5-4-10-3-2-6(5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyCNDLZDNFSPMAQH-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.74
Rot. Bonds1

About 3-methyloxane-4-carboxylic acid

3-methyloxane-4-carboxylic acid (PubChem CID 55300763) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-methyloxane-4-carboxylic acid.

Molecular Properties

Compound Name3-methyloxane-4-carboxylic acid
PubChem CID55300763
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-methyloxane-4-carboxylic acid
SMILESCC1COCCC1C(=O)O
InChIInChI=1S/C7H12O3/c1-5-4-10-3-2-6(5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyCNDLZDNFSPMAQH-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyloxane-4-carboxylic acid?
The IUPAC name of 3-methyloxane-4-carboxylic acid (CID 55300763) is 3-methyloxane-4-carboxylic acid.
What is the SMILES notation for 3-methyloxane-4-carboxylic acid?
The canonical SMILES for 3-methyloxane-4-carboxylic acid is CC1COCCC1C(=O)O.
What is the InChIKey of 3-methyloxane-4-carboxylic acid?
The InChIKey is CNDLZDNFSPMAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-5-4-10-3-2-6(5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9).
What are the key properties of 3-methyloxane-4-carboxylic acid?
3-methyloxane-4-carboxylic acid has a molecular weight of 144.17 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloxane-4-carboxylic acid is sourced from PubChem (CID 55300763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).