1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate

C21H22O4 — CID 6423695

IUPAC1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
SMILESCc1ccccc1OC(=O)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C21H22O4/c1-15-9-5-8-14-19(15)25-21(23)18-13-7-6-12-17(18)20(22)24-16-10-3-2-4-11-16/h5-9,12-14,16H,2-4,10-11H2,1H3
InChIKeyGGBUAIDSGVIYBK-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.70
Rot. Bonds4

About 1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate

1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate (PubChem CID 6423695) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
PubChem CID6423695
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
SMILESCc1ccccc1OC(=O)c1ccccc1C(=O)OC1CCCCC1
InChIInChI=1S/C21H22O4/c1-15-9-5-8-14-19(15)25-21(23)18-13-7-6-12-17(18)20(22)24-16-10-3-2-4-11-16/h5-9,12-14,16H,2-4,10-11H2,1H3
InChIKeyGGBUAIDSGVIYBK-UHFFFAOYSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate (CID 6423695) is 1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate is Cc1ccccc1OC(=O)c1ccccc1C(=O)OC1CCCCC1.
What is the InChIKey of 1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate?
The InChIKey is GGBUAIDSGVIYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-15-9-5-8-14-19(15)25-21(23)18-13-7-6-12-17(18)20(22)24-16-10-3-2-4-11-16/h5-9,12-14,16H,2-4,10-11H2,1H3.
What are the key properties of 1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate?
1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate has a molecular weight of 338.40 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).