methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate

C35H60O8 — CID 160989443

IUPACmethane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate
SMILESC.C.C.C.C.C.COCC1CCC(COC(=O)c2ccc(C(C)=O)cc2)CC1.COCOC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C18H24O4.C11H12O4.6CH4/c1-13(19)16-7-9-17(10-8-16)18(20)22-12-15-5-3-14(4-6-15)11-21-2;1-8(12)9-3-5-10(6-4-9)11(13)15-7-14-2;;;;;;/h7-10,14-15H,3-6,11-12H2,1-2H3;3-6H,7H2,1-2H3;6*1H4
InChIKeyTUKSMVMVGFYFPJ-UHFFFAOYSA-N
MW608.86 g/mol
LogP8.97
Rot. Bonds10

About methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate

methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate (PubChem CID 160989443) has the molecular formula C35H60O8 and a molecular weight of 608.86 g/mol. Its IUPAC name is methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate.

Molecular Properties

Compound Namemethane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate
PubChem CID160989443
Molecular FormulaC35H60O8
Molecular Weight608.86 g/mol
Exact Mass608.43
IUPAC Namemethane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate
SMILESC.C.C.C.C.C.COCC1CCC(COC(=O)c2ccc(C(C)=O)cc2)CC1.COCOC(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C18H24O4.C11H12O4.6CH4/c1-13(19)16-7-9-17(10-8-16)18(20)22-12-15-5-3-14(4-6-15)11-21-2;1-8(12)9-3-5-10(6-4-9)11(13)15-7-14-2;;;;;;/h7-10,14-15H,3-6,11-12H2,1-2H3;3-6H,7H2,1-2H3;6*1H4
InChIKeyTUKSMVMVGFYFPJ-UHFFFAOYSA-N
XLogP8.97
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.86
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate
CID 59950478
[4-(methoxymethyl)cyclohexyl]methyl 4-(2-methylpropanoyl)benzoate
CID 144946673
3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane
CID 162105132
5-acetyl-2-[[4-(methoxymethyl)cyclohexyl]methoxycarbonyl]benzenesulfonic acid
CID 59950481
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 54349547
methoxymethyl 4-hydroxybenzoate
CID 58114704
methoxymethyl 4-aminobenzoate
CID 65364414
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
[4-(hydroxymethyl)cyclohexyl]methyl 4-(2,2-dimethylpropanoyl)benzoate
CID 170233398
methoxymethyl 4-(methoxymethoxy)benzoate
CID 142723008

Frequently Asked Questions

What is the IUPAC name of methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate?
The IUPAC name of methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate (CID 160989443) is methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate.
What is the SMILES notation for methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate?
The canonical SMILES for methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate is C.C.C.C.C.C.COCC1CCC(COC(=O)c2ccc(C(C)=O)cc2)CC1.COCOC(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate?
The InChIKey is TUKSMVMVGFYFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4.C11H12O4.6CH4/c1-13(19)16-7-9-17(10-8-16)18(20)22-12-15-5-3-14(4-6-15)11-21-2;1-8(12)9-3-5-10(6-4-9)11(13)15-7-14-2;;;;;;/h7-10,14-15H,3-6,11-12H2,1-2H3;3-6H,7H2,1-2H3;6*1H4.
What are the key properties of methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate?
methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate has a molecular weight of 608.86 g/mol, XLogP of 8.97, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methoxymethyl 4-acetylbenzoate;[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate is sourced from PubChem (CID 160989443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).