4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid

C12H20O4 — CID 135170741

IUPAC4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid
SMILESCC1CCC(C)C(OC(=O)CCC(=O)O)C1
InChIInChI=1S/C12H20O4/c1-8-3-4-9(2)10(7-8)16-12(15)6-5-11(13)14/h8-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyCYNDOEBKIMNFHU-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.22
Rot. Bonds4

About 4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid

4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid (PubChem CID 135170741) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid
PubChem CID135170741
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid
SMILESCC1CCC(C)C(OC(=O)CCC(=O)O)C1
InChIInChI=1S/C12H20O4/c1-8-3-4-9(2)10(7-8)16-12(15)6-5-11(13)14/h8-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyCYNDOEBKIMNFHU-UHFFFAOYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid?
The IUPAC name of 4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid (CID 135170741) is 4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid?
The canonical SMILES for 4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid is CC1CCC(C)C(OC(=O)CCC(=O)O)C1.
What is the InChIKey of 4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid?
The InChIKey is CYNDOEBKIMNFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-8-3-4-9(2)10(7-8)16-12(15)6-5-11(13)14/h8-10H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid?
4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 135170741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).