[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate

C20H28O4 — CID 170233398

IUPAC[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate
SMILESCC(C)(C)C(=O)c1ccc(C(=O)OCC2CCC(CO)CC2)cc1
InChIInChI=1S/C20H28O4/c1-20(2,3)18(22)16-8-10-17(11-9-16)19(23)24-13-15-6-4-14(12-21)5-7-15/h8-11,14-15,21H,4-7,12-13H2,1-3H3
InChIKeyPFAJIQSPIIDMNQ-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.87
Rot. Bonds5

About [4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate

[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate (PubChem CID 170233398) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate
PubChem CID170233398
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate
SMILESCC(C)(C)C(=O)c1ccc(C(=O)OCC2CCC(CO)CC2)cc1
InChIInChI=1S/C20H28O4/c1-20(2,3)18(22)16-8-10-17(11-9-16)19(23)24-13-15-6-4-14(12-21)5-7-15/h8-11,14-15,21H,4-7,12-13H2,1-3H3
InChIKeyPFAJIQSPIIDMNQ-UHFFFAOYSA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate with MolForge

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Related Compounds

bis[[4-(hydroxymethyl)cyclohexyl]methyl] naphthalene-2,6-dicarboxylate
CID 54489538
[4-(hydroxymethyl)cyclohexyl]methyl 4-[2-hydroxy-2-(4-methoxycyclohexyl)acetyl]benzoate
CID 159543394
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
[4-(hydroxymethyl)cyclohexyl]methyl 2,2-dimethylpropanoate
CID 15349892
[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate
CID 59950478
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
(3-hydroxy-3-methylbutyl) 4-[3-[[4-[[4-(2-hydroxy-2-methylpropanoyl)benzoyl]oxymethyl]cyclohexyl]methoxy]-2,2,3-trimethylbutanoyl]benzoate
CID 155171199
[4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate
CID 144946673
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 54349547
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate?
The IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate (CID 170233398) is [4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate.
What is the SMILES notation for [4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate?
The canonical SMILES for [4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate is CC(C)(C)C(=O)c1ccc(C(=O)OCC2CCC(CO)CC2)cc1.
What is the InChIKey of [4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate?
The InChIKey is PFAJIQSPIIDMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-20(2,3)18(22)16-8-10-17(11-9-16)19(23)24-13-15-6-4-14(12-21)5-7-15/h8-11,14-15,21H,4-7,12-13H2,1-3H3.
What are the key properties of [4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate?
[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate has a molecular weight of 332.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate is sourced from PubChem (CID 170233398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).