[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate

C24H28O4 — CID 18407926

IUPAC[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC1CCC(COC(=O)c2ccccc2C)CC1
InChIInChI=1S/C24H28O4/c1-17-7-3-5-9-21(17)23(25)27-15-19-11-13-20(14-12-19)16-28-24(26)22-10-6-4-8-18(22)2/h3-10,19-20H,11-16H2,1-2H3
InChIKeyMYNIKKASDGRSHS-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.12
Rot. Bonds6

About [4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate

[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate (PubChem CID 18407926) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is [4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate.

Molecular Properties

Compound Name[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
PubChem CID18407926
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC1CCC(COC(=O)c2ccccc2C)CC1
InChIInChI=1S/C24H28O4/c1-17-7-3-5-9-21(17)23(25)27-15-19-11-13-20(14-12-19)16-28-24(26)22-10-6-4-8-18(22)2/h3-10,19-20H,11-16H2,1-2H3
InChIKeyMYNIKKASDGRSHS-UHFFFAOYSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
2-(cyclopropylmethoxy)-1-(2-methylphenyl)ethanone
CID 43799214
cyclopropylmethyl 2-amino-6-methylbenzoate
CID 61310985
bis(cyclohexylmethyl) benzene-1,2-dicarboxylate;bis(3-ethylpentan-3-yl) benzene-1,2-dicarboxylate;1,2-xylene
CID 91250961
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
[4-(hydroxymethyl)cyclohexyl]methyl naphthalene-1-carboxylate
CID 154360218
(6-oxo-2,3-dihydropyran-2-yl)methyl 2-methylbenzoate
CID 129127022
propyl 2-methylbenzoate
CID 23432654
[(1S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylbenzoate
CID 11860480
cyclopropylmethyl 4-fluoronaphthalene-1-carboxylate
CID 114088299
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylbenzoyl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbenzoate
CID 53319656
cyclopentylmethyl 2-amino-6-methylbenzoate
CID 61343221

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate?
The IUPAC name of [4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate (CID 18407926) is [4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate.
What is the SMILES notation for [4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate?
The canonical SMILES for [4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate is Cc1ccccc1C(=O)OCC1CCC(COC(=O)c2ccccc2C)CC1.
What is the InChIKey of [4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate?
The InChIKey is MYNIKKASDGRSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-17-7-3-5-9-21(17)23(25)27-15-19-11-13-20(14-12-19)16-28-24(26)22-10-6-4-8-18(22)2/h3-10,19-20H,11-16H2,1-2H3.
What are the key properties of [4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate?
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate has a molecular weight of 380.48 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate is sourced from PubChem (CID 18407926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).