4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid

C13H24O6 — CID 91135529

IUPAC4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid
SMILESCCC(C(C)O)C1OC(OC)(C(=O)O)CC(O)C1C
InChIInChI=1S/C13H24O6/c1-5-9(8(3)14)11-7(2)10(15)6-13(18-4,19-11)12(16)17/h7-11,14-15H,5-6H2,1-4H3,(H,16,17)
InChIKeyGKZLMUDPMLRFKJ-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.61
Rot. Bonds5

About 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid

4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid (PubChem CID 91135529) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid
PubChem CID91135529
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid
SMILESCCC(C(C)O)C1OC(OC)(C(=O)O)CC(O)C1C
InChIInChI=1S/C13H24O6/c1-5-9(8(3)14)11-7(2)10(15)6-13(18-4,19-11)12(16)17/h7-11,14-15H,5-6H2,1-4H3,(H,16,17)
InChIKeyGKZLMUDPMLRFKJ-UHFFFAOYSA-N
XLogP0.61
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid (CID 91135529) is 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid is CCC(C(C)O)C1OC(OC)(C(=O)O)CC(O)C1C.
What is the InChIKey of 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid?
The InChIKey is GKZLMUDPMLRFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c1-5-9(8(3)14)11-7(2)10(15)6-13(18-4,19-11)12(16)17/h7-11,14-15H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid?
4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(2-hydroxypentan-3-yl)-2-methoxy-5-methyloxane-2-carboxylic acid is sourced from PubChem (CID 91135529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).