dicyclohexyl benzene-1,2-dicarboxylate;methane

C21H30O4 — CID 160634913

IUPACdicyclohexyl benzene-1,2-dicarboxylate;methane
SMILESC.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C20H26O4.CH4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;/h7-8,13-16H,1-6,9-12H2;1H4
InChIKeyRIKIUIMIJCDANG-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.30
Rot. Bonds4

About dicyclohexyl benzene-1,2-dicarboxylate;methane

dicyclohexyl benzene-1,2-dicarboxylate;methane (PubChem CID 160634913) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is dicyclohexyl benzene-1,2-dicarboxylate;methane.

Molecular Properties

Compound Namedicyclohexyl benzene-1,2-dicarboxylate;methane
PubChem CID160634913
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namedicyclohexyl benzene-1,2-dicarboxylate;methane
SMILESC.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C20H26O4.CH4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;/h7-8,13-16H,1-6,9-12H2;1H4
InChIKeyRIKIUIMIJCDANG-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dicyclohexyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane
CID 67920128
cyclohexyl 2-aminobenzoate
CID 24510
1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6423695
cyclohexyl 2-carbamimidoylbenzoate
CID 154364021
cyclopentyl 2-aminobenzoate;hydrochloride
CID 138987389
cyclohexyl 2-(trifluoromethyl)benzoate
CID 599398
cyclohexyl 2-formyloxybenzoate
CID 54103583
cyclohexyl 2-(methylamino)benzoate
CID 61278808
cyclopentyl 2-(methylamino)benzoate
CID 61278607
cyclopentyl 2-(trifluoromethyl)benzoate
CID 599391
2-O-cyclohexyl 1-O-undecyl benzene-1,2-dicarboxylate
CID 174739456
cycloheptyl 3-amino-2-hydroxybenzoate
CID 113386635

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl benzene-1,2-dicarboxylate;methane?
The IUPAC name of dicyclohexyl benzene-1,2-dicarboxylate;methane (CID 160634913) is dicyclohexyl benzene-1,2-dicarboxylate;methane.
What is the SMILES notation for dicyclohexyl benzene-1,2-dicarboxylate;methane?
The canonical SMILES for dicyclohexyl benzene-1,2-dicarboxylate;methane is C.O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1.
What is the InChIKey of dicyclohexyl benzene-1,2-dicarboxylate;methane?
The InChIKey is RIKIUIMIJCDANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4.CH4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;/h7-8,13-16H,1-6,9-12H2;1H4.
What are the key properties of dicyclohexyl benzene-1,2-dicarboxylate;methane?
dicyclohexyl benzene-1,2-dicarboxylate;methane has a molecular weight of 346.47 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl benzene-1,2-dicarboxylate;methane is sourced from PubChem (CID 160634913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).