1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate

C26H48O4 — CID 122459034

IUPAC1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1(C(=O)OCCCCCCCC)CCCCC1
InChIInChI=1S/C26H48O4/c1-3-5-7-9-11-12-14-19-23-30-25(28)26(20-16-15-17-21-26)24(27)29-22-18-13-10-8-6-4-2/h3-23H2,1-2H3
InChIKeyCMNKNIIJVWXZEN-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.52
Rot. Bonds18

About 1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate

1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate (PubChem CID 122459034) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
PubChem CID122459034
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
SMILESCCCCCCCCCCOC(=O)C1(C(=O)OCCCCCCCC)CCCCC1
InChIInChI=1S/C26H48O4/c1-3-5-7-9-11-12-14-19-23-30-25(28)26(20-16-15-17-21-26)24(27)29-22-18-13-10-8-6-4-2/h3-23H2,1-2H3
InChIKeyCMNKNIIJVWXZEN-UHFFFAOYSA-N
XLogP7.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
heptyl 1-heptylcyclohexane-1-carboxylate
CID 118023619
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
octyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309277
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864
bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate
CID 121388128
octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734443
heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734431

Frequently Asked Questions

What is the IUPAC name of 1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate?
The IUPAC name of 1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate (CID 122459034) is 1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate?
The canonical SMILES for 1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate is CCCCCCCCCCOC(=O)C1(C(=O)OCCCCCCCC)CCCCC1.
What is the InChIKey of 1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate?
The InChIKey is CMNKNIIJVWXZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-3-5-7-9-11-12-14-19-23-30-25(28)26(20-16-15-17-21-26)24(27)29-22-18-13-10-8-6-4-2/h3-23H2,1-2H3.
What are the key properties of 1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate?
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate has a molecular weight of 424.67 g/mol, XLogP of 7.52, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 122459034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).