1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate

C28H52O4 — CID 91227939

IUPAC1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)CCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C28H52O4/c1-23(2)17-11-7-5-6-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-8-12-18-24(3)4/h23-26H,5-22H2,1-4H3
InChIKeyXLOJRPBIAMFDGV-UHFFFAOYSA-N
MW452.72 g/mol
LogP7.87
Rot. Bonds18

About 1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate

1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate (PubChem CID 91227939) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
PubChem CID91227939
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)CCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C28H52O4/c1-23(2)17-11-7-5-6-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-8-12-18-24(3)4/h23-26H,5-22H2,1-4H3
InChIKeyXLOJRPBIAMFDGV-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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Frequently Asked Questions

What is the IUPAC name of 1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate (CID 91227939) is 1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate is CC(C)CCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C.
What is the InChIKey of 1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is XLOJRPBIAMFDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-23(2)17-11-7-5-6-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-8-12-18-24(3)4/h23-26H,5-22H2,1-4H3.
What are the key properties of 1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate?
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-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-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91227939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).