2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid

C14H24O6 — CID 54459474

IUPAC2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)C(O)C(O)C(=O)O)C1
InChIInChI=1S/C14H24O6/c1-7(2)9-5-4-8(3)6-10(9)20-14(19)12(16)11(15)13(17)18/h7-12,15-16H,4-6H2,1-3H3,(H,17,18)
InChIKeyXAPDRERMANUGCG-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.80
Rot. Bonds5

About 2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid

2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid (PubChem CID 54459474) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
PubChem CID54459474
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)C(O)C(O)C(=O)O)C1
InChIInChI=1S/C14H24O6/c1-7(2)9-5-4-8(3)6-10(9)20-14(19)12(16)11(15)13(17)18/h7-12,15-16H,4-6H2,1-3H3,(H,17,18)
InChIKeyXAPDRERMANUGCG-UHFFFAOYSA-N
XLogP0.80
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The IUPAC name of 2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid (CID 54459474) is 2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The canonical SMILES for 2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid is CC1CCC(C(C)C)C(OC(=O)C(O)C(O)C(=O)O)C1.
What is the InChIKey of 2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The InChIKey is XAPDRERMANUGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-7(2)9-5-4-8(3)6-10(9)20-14(19)12(16)11(15)13(17)18/h7-12,15-16H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid has a molecular weight of 288.34 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 54459474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).