dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate

C26H48O4 — CID 175527356

IUPACdioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1(C)CCCCC1(C)C(=O)OCCCCCCCC
InChIInChI=1S/C26H48O4/c1-5-7-9-11-13-17-21-29-23(27)25(3)19-15-16-20-26(25,4)24(28)30-22-18-14-12-10-8-6-2/h5-22H2,1-4H3
InChIKeyFROBPWSHELGBGF-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.38
Rot. Bonds16

About dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate

dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate (PubChem CID 175527356) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
PubChem CID175527356
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Namedioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1(C)CCCCC1(C)C(=O)OCCCCCCCC
InChIInChI=1S/C26H48O4/c1-5-7-9-11-13-17-21-29-23(27)25(3)19-15-16-20-26(25,4)24(28)30-22-18-14-12-10-8-6-2/h5-22H2,1-4H3
InChIKeyFROBPWSHELGBGF-UHFFFAOYSA-N
XLogP7.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.38
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

1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
octyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309277
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864
heptyl 1-heptylcyclohexane-1-carboxylate
CID 118023619
nonyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734591
heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734431
octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734443
octadecyl 2-methyloxirane-2-carboxylate
CID 86241443

Frequently Asked Questions

What is the IUPAC name of dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate?
The IUPAC name of dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate (CID 175527356) is dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate is CCCCCCCCOC(=O)C1(C)CCCCC1(C)C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate?
The InChIKey is FROBPWSHELGBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-5-7-9-11-13-17-21-29-23(27)25(3)19-15-16-20-26(25,4)24(28)30-22-18-14-12-10-8-6-2/h5-22H2,1-4H3.
What are the key properties of dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate?
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate has a molecular weight of 424.67 g/mol, XLogP of 7.38, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 175527356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).