3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid

C25H46O4 — CID 172730325

IUPAC3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCCC1(C(=O)OCC(C)C)CCCC(C(=O)O)C1
InChIInChI=1S/C25H46O4/c1-20(2)14-11-9-7-5-6-8-10-12-16-25(24(28)29-19-21(3)4)17-13-15-22(18-25)23(26)27/h20-22H,5-19H2,1-4H3,(H,26,27)
InChIKeyHSBQTIJZWAOBJI-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.00
Rot. Bonds15

About 3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid

3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 172730325) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID172730325
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CCCCCCCCCCC1(C(=O)OCC(C)C)CCCC(C(=O)O)C1
InChIInChI=1S/C25H46O4/c1-20(2)14-11-9-7-5-6-8-10-12-16-25(24(28)29-19-21(3)4)17-13-15-22(18-25)23(26)27/h20-22H,5-19H2,1-4H3,(H,26,27)
InChIKeyHSBQTIJZWAOBJI-UHFFFAOYSA-N
XLogP7.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid
CID 151329555
3-O-(6-methylheptyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984433
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,3-dicarboxylic acid
CID 151776571
3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983583
3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262558
3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262692
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
CID 151307557
1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid
CID 150791620
1-cyclopentyl-7-methyloctan-1-one
CID 155793674
4-(2,17-dimethyloctadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262571
ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 174499300
trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 124680789

Frequently Asked Questions

What is the IUPAC name of 3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid (CID 172730325) is 3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)CCCCCCCCCCC1(C(=O)OCC(C)C)CCCC(C(=O)O)C1.
What is the InChIKey of 3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is HSBQTIJZWAOBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-20(2)14-11-9-7-5-6-8-10-12-16-25(24(28)29-19-21(3)4)17-13-15-22(18-25)23(26)27/h20-22H,5-19H2,1-4H3,(H,26,27).
What are the key properties of 3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid?
3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 410.64 g/mol, XLogP of 7.00, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-methyldodecyl)-3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172730325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).