3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid

C45H84O6 — CID 156761699

IUPAC3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid
SMILESCC(C)CCCCCCCC1C(CCC(=O)O)CCC(CCCCCCCC(C)C)(CCC(=O)O)C1(CCCCCCCC(C)C)CCC(=O)O
InChIInChI=1S/C45H84O6/c1-36(2)22-16-10-7-13-19-25-40-39(26-27-41(46)47)28-33-44(34-29-42(48)49,31-20-14-8-11-17-23-37(3)4)45(40,35-30-43(50)51)32-21-15-9-12-18-24-38(5)6/h36-40H,7-35H2,1-6H3,(H,46,47)(H,48,49)(H,50,51)
InChIKeyJIRVLYSKQVPWGD-UHFFFAOYSA-N
MW721.16 g/mol
LogP13.74
Rot. Bonds33

About 3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid

3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid (PubChem CID 156761699) has the molecular formula C45H84O6 and a molecular weight of 721.16 g/mol. Its IUPAC name is 3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid
PubChem CID156761699
Molecular FormulaC45H84O6
Molecular Weight721.16 g/mol
Exact Mass720.63
IUPAC Name3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid
SMILESCC(C)CCCCCCCC1C(CCC(=O)O)CCC(CCCCCCCC(C)C)(CCC(=O)O)C1(CCCCCCCC(C)C)CCC(=O)O
InChIInChI=1S/C45H84O6/c1-36(2)22-16-10-7-13-19-25-40-39(26-27-41(46)47)28-33-44(34-29-42(48)49,31-20-14-8-11-17-23-37(3)4)45(40,35-30-43(50)51)32-21-15-9-12-18-24-38(5)6/h36-40H,7-35H2,1-6H3,(H,46,47)(H,48,49)(H,50,51)
InChIKeyJIRVLYSKQVPWGD-UHFFFAOYSA-N
XLogP13.74
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.16
LogP ≤ 513.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)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

1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid
CID 151776571
2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid
CID 151329555
3-[3-(2-carboxyethyl)-4-[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoic acid
CID 175134622
16-methylheptadecanoic acid
CID 87200881
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid
CID 154014185
2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid
CID 150703705
6-methylheptanoic acid;vanadium
CID 174623955
λ2-plumbane;6-methylheptanoic acid
CID 175289081

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid?
The IUPAC name of 3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid (CID 156761699) is 3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid?
The canonical SMILES for 3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid is CC(C)CCCCCCCC1C(CCC(=O)O)CCC(CCCCCCCC(C)C)(CCC(=O)O)C1(CCCCCCCC(C)C)CCC(=O)O.
What is the InChIKey of 3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid?
The InChIKey is JIRVLYSKQVPWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84O6/c1-36(2)22-16-10-7-13-19-25-40-39(26-27-41(46)47)28-33-44(34-29-42(48)49,31-20-14-8-11-17-23-37(3)4)45(40,35-30-43(50)51)32-21-15-9-12-18-24-38(5)6/h36-40H,7-35H2,1-6H3,(H,46,47)(H,48,49)(H,50,51).
What are the key properties of 3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid?
3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid has a molecular weight of 721.16 g/mol, XLogP of 13.74, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid is sourced from PubChem (CID 156761699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).