[4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate

C20H28O4 — CID 144946673

IUPAC[4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate
SMILESCOCC1CCC(COC(=O)c2ccc(C(=O)C(C)C)cc2)CC1
InChIInChI=1S/C20H28O4/c1-14(2)19(21)17-8-10-18(11-9-17)20(22)24-13-16-6-4-15(5-7-16)12-23-3/h8-11,14-16H,4-7,12-13H2,1-3H3
InChIKeyQPXDSSQOIGIFAQ-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.13
Rot. Bonds7

About [4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate

[4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate (PubChem CID 144946673) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate.

Molecular Properties

Compound Name[4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate
PubChem CID144946673
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate
SMILESCOCC1CCC(COC(=O)c2ccc(C(=O)C(C)C)cc2)CC1
InChIInChI=1S/C20H28O4/c1-14(2)19(21)17-8-10-18(11-9-17)20(22)24-13-16-6-4-15(5-7-16)12-23-3/h8-11,14-16H,4-7,12-13H2,1-3H3
InChIKeyQPXDSSQOIGIFAQ-UHFFFAOYSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate
CID 59950478
methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate
CID 160989443
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
[4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate
CID 159543394
4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 54349547
[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate
CID 170233398
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid
CID 59950481
bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
CID 54489538
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646
1-[4-(methoxymethyl)cyclohexyl]-2-methylpropan-1-one
CID 166111938

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate?
The IUPAC name of [4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate (CID 144946673) is [4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate.
What is the SMILES notation for [4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate?
The canonical SMILES for [4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate is COCC1CCC(COC(=O)c2ccc(C(=O)C(C)C)cc2)CC1.
What is the InChIKey of [4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate?
The InChIKey is QPXDSSQOIGIFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-14(2)19(21)17-8-10-18(11-9-17)20(22)24-13-16-6-4-15(5-7-16)12-23-3/h8-11,14-16H,4-7,12-13H2,1-3H3.
What are the key properties of [4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate?
[4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate has a molecular weight of 332.44 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate is sourced from PubChem (CID 144946673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).