3-hydroxy-4-methyloxane-4-carboxylic acid

C7H12O4 — CID 84764212

IUPAC3-hydroxy-4-methyloxane-4-carboxylic acid
SMILESCC1(C(=O)O)CCOCC1O
InChIInChI=1S/C7H12O4/c1-7(6(9)10)2-3-11-4-5(7)8/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyUFVUOIDYDXRWBT-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.14
Rot. Bonds1

About 3-hydroxy-4-methyloxane-4-carboxylic acid

3-hydroxy-4-methyloxane-4-carboxylic acid (PubChem CID 84764212) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 3-hydroxy-4-methyloxane-4-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-methyloxane-4-carboxylic acid
PubChem CID84764212
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name3-hydroxy-4-methyloxane-4-carboxylic acid
SMILESCC1(C(=O)O)CCOCC1O
InChIInChI=1S/C7H12O4/c1-7(6(9)10)2-3-11-4-5(7)8/h5,8H,2-4H2,1H3,(H,9,10)
InChIKeyUFVUOIDYDXRWBT-UHFFFAOYSA-N
XLogP-0.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyloxane-4-carboxylic acid?
The IUPAC name of 3-hydroxy-4-methyloxane-4-carboxylic acid (CID 84764212) is 3-hydroxy-4-methyloxane-4-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-methyloxane-4-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-methyloxane-4-carboxylic acid is CC1(C(=O)O)CCOCC1O.
What is the InChIKey of 3-hydroxy-4-methyloxane-4-carboxylic acid?
The InChIKey is UFVUOIDYDXRWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-7(6(9)10)2-3-11-4-5(7)8/h5,8H,2-4H2,1H3,(H,9,10).
What are the key properties of 3-hydroxy-4-methyloxane-4-carboxylic acid?
3-hydroxy-4-methyloxane-4-carboxylic acid has a molecular weight of 160.17 g/mol, XLogP of -0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyloxane-4-carboxylic acid is sourced from PubChem (CID 84764212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).