bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate

C40H76O6 — CID 71042372

IUPACbis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate
SMILESCOCCOC(=O)C1CC(CCCC(C)CCCC(C)C)CC(CCC(C)CCCC(C)CCCC(C)C)C1C(=O)OCCOC
InChIInChI=1S/C40H76O6/c1-30(2)14-10-16-32(5)18-12-19-34(7)22-23-36-28-35(21-13-20-33(6)17-11-15-31(3)4)29-37(39(41)45-26-24-43-8)38(36)40(42)46-27-25-44-9/h30-38H,10-29H2,1-9H3
InChIKeyKCWMNEGJNRYLOD-UHFFFAOYSA-N
MW653.04 g/mol
LogP10.31
Rot. Bonds27

About bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate

bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate (PubChem CID 71042372) has the molecular formula C40H76O6 and a molecular weight of 653.04 g/mol. Its IUPAC name is bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate
PubChem CID71042372
Molecular FormulaC40H76O6
Molecular Weight653.04 g/mol
Exact Mass652.56
IUPAC Namebis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate
SMILESCOCCOC(=O)C1CC(CCCC(C)CCCC(C)C)CC(CCC(C)CCCC(C)CCCC(C)C)C1C(=O)OCCOC
InChIInChI=1S/C40H76O6/c1-30(2)14-10-16-32(5)18-12-19-34(7)22-23-36-28-35(21-13-20-33(6)17-11-15-31(3)4)29-37(39(41)45-26-24-43-8)38(36)40(42)46-27-25-44-9/h30-38H,10-29H2,1-9H3
InChIKeyKCWMNEGJNRYLOD-UHFFFAOYSA-N
XLogP10.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.04
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate (CID 71042372) is bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate is COCCOC(=O)C1CC(CCCC(C)CCCC(C)C)CC(CCC(C)CCCC(C)CCCC(C)C)C1C(=O)OCCOC.
What is the InChIKey of bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate?
The InChIKey is KCWMNEGJNRYLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76O6/c1-30(2)14-10-16-32(5)18-12-19-34(7)22-23-36-28-35(21-13-20-33(6)17-11-15-31(3)4)29-37(39(41)45-26-24-43-8)38(36)40(42)46-27-25-44-9/h30-38H,10-29H2,1-9H3.
What are the key properties of bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate?
bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate has a molecular weight of 653.04 g/mol, XLogP of 10.31, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl) 5-(4,8-dimethylnonyl)-3-(3,7,11-trimethyldodecyl)cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 71042372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).