1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate

C16H20O4 — CID 170164863

IUPAC1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC2CCCCC2)c(C)c1
InChIInChI=1S/C16H20O4/c1-11-10-12(15(17)19-2)8-9-14(11)16(18)20-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3
InChIKeyUIUAMAYPGKBYDM-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.27
Rot. Bonds3

About 1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate

1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate (PubChem CID 170164863) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
PubChem CID170164863
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC2CCCCC2)c(C)c1
InChIInChI=1S/C16H20O4/c1-11-10-12(15(17)19-2)8-9-14(11)16(18)20-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3
InChIKeyUIUAMAYPGKBYDM-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
CID 87698819
CID 87698819
methyl 4-cycloheptyl-2-methylbenzoate
CID 135331828
cyclopentyl 3-amino-4-methylbenzoate
CID 61278814
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
(3-methoxycyclohexyl) 4-fluoro-2-methylbenzoate
CID 113268638
cyclopentyl 3,4-dimethylbenzenecarboperoxoate
CID 173266122
dicyclohexyl benzene-1,2-dicarboxylate;2-methoxy-2-methylpropane
CID 67920128
sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride
CID 173139352
methyl 4-(2,2-dichloroacetyl)-3-methylbenzoate
CID 146011211

Frequently Asked Questions

What is the IUPAC name of 1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate?
The IUPAC name of 1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate (CID 170164863) is 1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC2CCCCC2)c(C)c1.
What is the InChIKey of 1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate?
The InChIKey is UIUAMAYPGKBYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-11-10-12(15(17)19-2)8-9-14(11)16(18)20-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate?
1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate has a molecular weight of 276.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-cyclohexyl 4-O-methyl 2-methylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 170164863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).