dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate

C26H48O4 — CID 66938215

IUPACdioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1CCC(C)C(C)C1C(=O)OCCCCCCCC
InChIInChI=1S/C26H48O4/c1-5-7-9-11-13-15-19-29-25(27)23-18-17-21(3)22(4)24(23)26(28)30-20-16-14-12-10-8-6-2/h21-24H,5-20H2,1-4H3
InChIKeyAEKMVXWVDAOCBX-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.09
Rot. Bonds16

About dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate

dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate (PubChem CID 66938215) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate
PubChem CID66938215
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Namedioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)C1CCC(C)C(C)C1C(=O)OCCCCCCCC
InChIInChI=1S/C26H48O4/c1-5-7-9-11-13-15-19-29-25(27)23-18-17-21(3)22(4)24(23)26(28)30-20-16-14-12-10-8-6-2/h21-24H,5-20H2,1-4H3
InChIKeyAEKMVXWVDAOCBX-UHFFFAOYSA-N
XLogP7.09
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 ≤ 57.09
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

2,3-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984548
2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984817
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
dihexyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate
CID 66938090
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid
CID 142429288
4-decoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151166538
4-dodecoxycarbonylcyclohexane-1,3-dicarboxylic acid
CID 151137290
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
1-O,2-O-dibutyl 4-O-octadecyl cyclohexane-1,2,4-tricarboxylate
CID 151068653
2,5-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984693

Frequently Asked Questions

What is the IUPAC name of dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate?
The IUPAC name of dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate (CID 66938215) is dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate is CCCCCCCCOC(=O)C1CCC(C)C(C)C1C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate?
The InChIKey is AEKMVXWVDAOCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-5-7-9-11-13-15-19-29-25(27)23-18-17-21(3)22(4)24(23)26(28)30-20-16-14-12-10-8-6-2/h21-24H,5-20H2,1-4H3.
What are the key properties of dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate?
dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate has a molecular weight of 424.67 g/mol, XLogP of 7.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 66938215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).