1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate

C28H52O4 — CID 91005535

IUPAC1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
SMILESCC(C)CCCCCCCCCCOC(=O)C1CCC(C(=O)OCCCCC(C)C)CC1
InChIInChI=1S/C28H52O4/c1-23(2)15-11-9-7-5-6-8-10-13-21-31-27(29)25-17-19-26(20-18-25)28(30)32-22-14-12-16-24(3)4/h23-26H,5-22H2,1-4H3
InChIKeyXICBGIYZZHPMAH-UHFFFAOYSA-N
MW452.72 g/mol
LogP7.87
Rot. Bonds18

About 1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate

1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate (PubChem CID 91005535) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
PubChem CID91005535
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
SMILESCC(C)CCCCCCCCCCOC(=O)C1CCC(C(=O)OCCCCC(C)C)CC1
InChIInChI=1S/C28H52O4/c1-23(2)15-11-9-7-5-6-8-10-13-21-31-27(29)25-17-19-26(20-18-25)28(30)32-22-14-12-16-24(3)4/h23-26H,5-22H2,1-4H3
InChIKeyXICBGIYZZHPMAH-UHFFFAOYSA-N
XLogP7.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804
1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate
CID 90953819
4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983668
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845
4-methylpentyl cyclopropanecarboxylate
CID 550148
1-O-ethyl 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 66984352
ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 174499300
1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate
CID 66983850
4-methylpentyl cyclopentanecarboxylate
CID 566242
5-(3-methylbutylamino)pentyl cyclopropanecarboxylate
CID 82531930
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680

Frequently Asked Questions

What is the IUPAC name of 1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate (CID 91005535) is 1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate is CC(C)CCCCCCCCCCOC(=O)C1CCC(C(=O)OCCCCC(C)C)CC1.
What is the InChIKey of 1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is XICBGIYZZHPMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-23(2)15-11-9-7-5-6-8-10-13-21-31-27(29)25-17-19-26(20-18-25)28(30)32-22-14-12-16-24(3)4/h23-26H,5-22H2,1-4H3.
What are the key properties of 1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate?
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 452.72 g/mol, XLogP of 7.87, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 91005535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).