dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate

C25H46O4 — CID 139780194

IUPACdioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate
SMILESCCCCCCC(C)OC(=O)C1CCCC(C)C1C(=O)OC(C)CCCCCC
InChIInChI=1S/C25H46O4/c1-6-8-10-12-16-20(4)28-24(26)22-18-14-15-19(3)23(22)25(27)29-21(5)17-13-11-9-7-2/h19-23H,6-18H2,1-5H3
InChIKeyKRUFJEKUCBPLSE-UHFFFAOYSA-N
MW410.64 g/mol
LogP6.84
Rot. Bonds14

About dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate

dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate (PubChem CID 139780194) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate
PubChem CID139780194
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Namedioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate
SMILESCCCCCCC(C)OC(=O)C1CCCC(C)C1C(=O)OC(C)CCCCCC
InChIInChI=1S/C25H46O4/c1-6-8-10-12-16-20(4)28-24(26)22-18-14-15-19(3)23(22)25(27)29-21(5)17-13-11-9-7-2/h19-23H,6-18H2,1-5H3
InChIKeyKRUFJEKUCBPLSE-UHFFFAOYSA-N
XLogP6.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.84
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

octan-2-yl 4-methylpyrrolidine-3-carboxylate
CID 63719523
dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
CID 69473549
bis(7-methyloctan-2-yl) cyclohexane-1,2-dicarboxylate
CID 138630127
undecan-2-yl oxane-4-carboxylate
CID 177226416
2-(2-methylpentadecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69471571
2-(4-propylnonan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263030
CID 158946872
CID 158946872
2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69475230
2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
2-methyl-6-pentoxycarbonylcyclohexane-1-carboxylic acid
CID 142429288
nonan-2-yl 1-methylpiperidine-4-carboxylate
CID 174941700
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831

Frequently Asked Questions

What is the IUPAC name of dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate?
The IUPAC name of dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate (CID 139780194) is dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate is CCCCCCC(C)OC(=O)C1CCCC(C)C1C(=O)OC(C)CCCCCC.
What is the InChIKey of dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate?
The InChIKey is KRUFJEKUCBPLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-6-8-10-12-16-20(4)28-24(26)22-18-14-15-19(3)23(22)25(27)29-21(5)17-13-11-9-7-2/h19-23H,6-18H2,1-5H3.
What are the key properties of dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate?
dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate has a molecular weight of 410.64 g/mol, XLogP of 6.84, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctan-2-yl 3-methylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 139780194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).