3,3-dihydroxy-2-methyloxane-2-carboxylic acid

C7H12O5 — CID 68729286

IUPAC3,3-dihydroxy-2-methyloxane-2-carboxylic acid
SMILESCC1(C(=O)O)OCCCC1(O)O
InChIInChI=1S/C7H12O5/c1-6(5(8)9)7(10,11)3-2-4-12-6/h10-11H,2-4H2,1H3,(H,8,9)
InChIKeyPSLKRKOPJGEOMG-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.68
Rot. Bonds1

About 3,3-dihydroxy-2-methyloxane-2-carboxylic acid

3,3-dihydroxy-2-methyloxane-2-carboxylic acid (PubChem CID 68729286) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3,3-dihydroxy-2-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name3,3-dihydroxy-2-methyloxane-2-carboxylic acid
PubChem CID68729286
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name3,3-dihydroxy-2-methyloxane-2-carboxylic acid
SMILESCC1(C(=O)O)OCCCC1(O)O
InChIInChI=1S/C7H12O5/c1-6(5(8)9)7(10,11)3-2-4-12-6/h10-11H,2-4H2,1H3,(H,8,9)
InChIKeyPSLKRKOPJGEOMG-UHFFFAOYSA-N
XLogP-0.68
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-2-methyloxane-2-carboxylic acid?
The IUPAC name of 3,3-dihydroxy-2-methyloxane-2-carboxylic acid (CID 68729286) is 3,3-dihydroxy-2-methyloxane-2-carboxylic acid.
What is the SMILES notation for 3,3-dihydroxy-2-methyloxane-2-carboxylic acid?
The canonical SMILES for 3,3-dihydroxy-2-methyloxane-2-carboxylic acid is CC1(C(=O)O)OCCCC1(O)O.
What is the InChIKey of 3,3-dihydroxy-2-methyloxane-2-carboxylic acid?
The InChIKey is PSLKRKOPJGEOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-6(5(8)9)7(10,11)3-2-4-12-6/h10-11H,2-4H2,1H3,(H,8,9).
What are the key properties of 3,3-dihydroxy-2-methyloxane-2-carboxylic acid?
3,3-dihydroxy-2-methyloxane-2-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of -0.68, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-2-methyloxane-2-carboxylic acid is sourced from PubChem (CID 68729286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).