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

Analyze 4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid
CID 159416480
bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid
CID 175337786
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 59998551
6-[(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 91037889
5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid
CID 155469215
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate
CID 18676664
4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid
CID 122695941
4-[[(3R,3aR,6S,6aR)-6-[4-[[(3S,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 122693380
5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid
CID 122693460
(2,4-dimethylcyclohexyl) propanoate
CID 129231866

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).