2-methyloxane-2-carboxylic acid

C7H12O3 — CID 12939291

IUPAC2-methyloxane-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCO1
InChIInChI=1S/C7H12O3/c1-7(6(8)9)4-2-3-5-10-7/h2-5H2,1H3,(H,8,9)
InChIKeyKUHXTIPLGHIAGK-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.03
Rot. Bonds1

About 2-methyloxane-2-carboxylic acid

2-methyloxane-2-carboxylic acid (PubChem CID 12939291) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 2-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyloxane-2-carboxylic acid
PubChem CID12939291
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name2-methyloxane-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCO1
InChIInChI=1S/C7H12O3/c1-7(6(8)9)4-2-3-5-10-7/h2-5H2,1H3,(H,8,9)
InChIKeyKUHXTIPLGHIAGK-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyloxane-2-carboxylic acid?
The IUPAC name of 2-methyloxane-2-carboxylic acid (CID 12939291) is 2-methyloxane-2-carboxylic acid.
What is the SMILES notation for 2-methyloxane-2-carboxylic acid?
The canonical SMILES for 2-methyloxane-2-carboxylic acid is CC1(C(=O)O)CCCCO1.
What is the InChIKey of 2-methyloxane-2-carboxylic acid?
The InChIKey is KUHXTIPLGHIAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(6(8)9)4-2-3-5-10-7/h2-5H2,1H3,(H,8,9).
What are the key properties of 2-methyloxane-2-carboxylic acid?
2-methyloxane-2-carboxylic acid has a molecular weight of 144.17 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloxane-2-carboxylic acid is sourced from PubChem (CID 12939291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).