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

C14H24O4 — CID 10199004

IUPAC4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)CCC(=O)O)C1
InChIInChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)
InChIKeyBLILOGGUTRWFNI-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds5

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

4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid (PubChem CID 10199004) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
PubChem CID10199004
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)CCC(=O)O)C1
InChIInChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)
InChIKeyBLILOGGUTRWFNI-UHFFFAOYSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The IUPAC name of 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid (CID 10199004) is 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The canonical SMILES for 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid is CC1CCC(C(C)C)C(OC(=O)CCC(=O)O)C1.
What is the InChIKey of 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
The InChIKey is BLILOGGUTRWFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-9(2)11-5-4-10(3)8-12(11)18-14(17)7-6-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid?
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid has a molecular weight of 256.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 10199004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).