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

C14H24O5 — CID 15565218

IUPAC3-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)C(O)CC(=O)O)C1
InChIInChI=1S/C14H24O5/c1-8(2)10-5-4-9(3)6-12(10)19-14(18)11(15)7-13(16)17/h8-12,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyYXZOVYCUQBHYEL-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.83
Rot. Bonds5

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

3-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid (PubChem CID 15565218) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
PubChem CID15565218
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name3-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)C(O)CC(=O)O)C1
InChIInChI=1S/C14H24O5/c1-8(2)10-5-4-9(3)6-12(10)19-14(18)11(15)7-13(16)17/h8-12,15H,4-7H2,1-3H3,(H,16,17)
InChIKeyYXZOVYCUQBHYEL-UHFFFAOYSA-N
XLogP1.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The IUPAC name of 3-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid (CID 15565218) is 3-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 3-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The canonical SMILES for 3-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid is CC1CCC(C(C)C)C(OC(=O)C(O)CC(=O)O)C1.
What is the InChIKey of 3-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The InChIKey is YXZOVYCUQBHYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-8(2)10-5-4-9(3)6-12(10)19-14(18)11(15)7-13(16)17/h8-12,15H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 3-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
3-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 15565218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).