1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid

C28H52O4 — CID 151776571

IUPAC1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid
SMILESCC(C)CCCCCCCCCC1C(C(=O)O)CCCC1(CCCCCC(C)C)C(=O)O
InChIInChI=1S/C28H52O4/c1-22(2)16-11-8-6-5-7-9-13-19-25-24(26(29)30)18-15-21-28(25,27(31)32)20-14-10-12-17-23(3)4/h22-25H,5-21H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyRTRXGYOCMZVHGU-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.33
Rot. Bonds18

About 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid

1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid (PubChem CID 151776571) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid
PubChem CID151776571
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid
SMILESCC(C)CCCCCCCCCC1C(C(=O)O)CCCC1(CCCCCC(C)C)C(=O)O
InChIInChI=1S/C28H52O4/c1-22(2)16-11-8-6-5-7-9-13-19-25-24(26(29)30)18-15-21-28(25,27(31)32)20-14-10-12-17-23(3)4/h22-25H,5-21H2,1-4H3,(H,29,30)(H,31,32)
InChIKeyRTRXGYOCMZVHGU-UHFFFAOYSA-N
XLogP8.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(7-methyloctyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid
CID 150703705
2-(8-methylnonyl)-1-(2-methylpropyl)cyclohexane-1,3-dicarboxylic acid
CID 154014185
2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid
CID 151329555
1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid
CID 150791620
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
CID 151307557
3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 172730325
1,2-dihexylcyclohexane-1-carboxylic acid
CID 18962215
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603
2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262945
3-[3,4-bis(2-carboxyethyl)-2,3,4-tris(8-methylnonyl)cyclohexyl]propanoic acid
CID 156761699
2-(2,16-dimethylheptadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69476910
2-(7-methyloctylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 107817216

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid (CID 151776571) is 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid is CC(C)CCCCCCCCCC1C(C(=O)O)CCCC1(CCCCCC(C)C)C(=O)O.
What is the InChIKey of 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid?
The InChIKey is RTRXGYOCMZVHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-22(2)16-11-8-6-5-7-9-13-19-25-24(26(29)30)18-15-21-28(25,27(31)32)20-14-10-12-17-23(3)4/h22-25H,5-21H2,1-4H3,(H,29,30)(H,31,32).
What are the key properties of 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid?
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid has a molecular weight of 452.72 g/mol, XLogP of 8.33, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 151776571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).