3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid

C21H36O6 — CID 175134622

IUPAC3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid
SMILESCC(C)CCCOC(=O)CCC1CCC(CCC(=O)O)CC1CCC(=O)O
InChIInChI=1S/C21H36O6/c1-15(2)4-3-13-27-21(26)12-9-17-7-5-16(6-10-19(22)23)14-18(17)8-11-20(24)25/h15-18H,3-14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDMHKRQURNWAIMN-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.51
Rot. Bonds13

About 3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid

3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid (PubChem CID 175134622) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid
PubChem CID175134622
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid
SMILESCC(C)CCCOC(=O)CCC1CCC(CCC(=O)O)CC1CCC(=O)O
InChIInChI=1S/C21H36O6/c1-15(2)4-3-13-27-21(26)12-9-17-7-5-16(6-10-19(22)23)14-18(17)8-11-20(24)25/h15-18H,3-14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDMHKRQURNWAIMN-UHFFFAOYSA-N
XLogP4.51
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic 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-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate
CID 156758333
7-methyloctyl 3-[3,5-bis[3-(7-methyloctoxy)-3-oxopropyl]cyclohexyl]propanoate
CID 156758329
12-(4-methylpentoxy)-12-oxododecanoic acid
CID 174676411
4-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) butanedioate
CID 91701965
bis(4-methylpentyl) heptadecanedioate
CID 87117081
8-(6-methylheptanoyloxy)octanoic acid
CID 56606331
bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid
CID 174556774
6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate
CID 91713284
4-methylpentyl 16-methylheptadecanoate
CID 118937191
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
3,4-bis(4-methylpentoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984266
4-methylpentyl 2-piperidin-4-ylacetate
CID 79608603

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid (CID 175134622) is 3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid is CC(C)CCCOC(=O)CCC1CCC(CCC(=O)O)CC1CCC(=O)O.
What is the InChIKey of 3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid?
The InChIKey is DMHKRQURNWAIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-15(2)4-3-13-27-21(26)12-9-17-7-5-16(6-10-19(22)23)14-18(17)8-11-20(24)25/h15-18H,3-14H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid?
3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid has a molecular weight of 384.51 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 175134622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).