bis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate

C21H38O4 — CID 20552008

IUPACbis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate
SMILESCCC(CC)COC(=O)C1CCCCC1(C)C(=O)OCC(CC)CC
InChIInChI=1S/C21H38O4/c1-6-16(7-2)14-24-19(22)18-12-10-11-13-21(18,5)20(23)25-15-17(8-3)9-4/h16-18H,6-15H2,1-5H3
InChIKeyZAQONNLPRSHHEH-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.14
Rot. Bonds10

About bis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate

bis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate (PubChem CID 20552008) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is bis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate
PubChem CID20552008
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namebis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate
SMILESCCC(CC)COC(=O)C1CCCCC1(C)C(=O)OCC(CC)CC
InChIInChI=1S/C21H38O4/c1-6-16(7-2)14-24-19(22)18-12-10-11-13-21(18,5)20(23)25-15-17(8-3)9-4/h16-18H,6-15H2,1-5H3
InChIKeyZAQONNLPRSHHEH-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate (CID 20552008) is bis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate is CCC(CC)COC(=O)C1CCCCC1(C)C(=O)OCC(CC)CC.
What is the InChIKey of bis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate?
The InChIKey is ZAQONNLPRSHHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-6-16(7-2)14-24-19(22)18-12-10-11-13-21(18,5)20(23)25-15-17(8-3)9-4/h16-18H,6-15H2,1-5H3.
What are the key properties of bis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate?
bis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate has a molecular weight of 354.53 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylbutyl) 1-methylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 20552008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).