[4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate

C25H36O4 — CID 21014789

IUPAC[4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate
SMILESCOC1CCC(C(C)(C)C2CCC(OC(=O)c3cccc(C(C)=O)c3)CC2)CC1
InChIInChI=1S/C25H36O4/c1-17(26)18-6-5-7-19(16-18)24(27)29-23-14-10-21(11-15-23)25(2,3)20-8-12-22(28-4)13-9-20/h5-7,16,20-23H,8-15H2,1-4H3
InChIKeyJUIUGHRALRYPNB-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.84
Rot. Bonds6

About [4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate

[4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate (PubChem CID 21014789) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate.

Molecular Properties

Compound Name[4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate
PubChem CID21014789
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate
SMILESCOC1CCC(C(C)(C)C2CCC(OC(=O)c3cccc(C(C)=O)c3)CC2)CC1
InChIInChI=1S/C25H36O4/c1-17(26)18-6-5-7-19(16-18)24(27)29-23-14-10-21(11-15-23)25(2,3)20-8-12-22(28-4)13-9-20/h5-7,16,20-23H,8-15H2,1-4H3
InChIKeyJUIUGHRALRYPNB-UHFFFAOYSA-N
XLogP5.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxycyclohexyl) benzoate
CID 101493670
3-O-(4-tert-butylcyclohexyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91732085
(4-tert-butylcyclohexyl) 3-hydroxybenzoate
CID 82096880
(4-tert-butylcyclohexyl) 3-cyanobenzoate
CID 18283869
bis(4-aminocyclohexyl) benzene-1,3-dicarboxylate;propane
CID 67914272
[4-[2-[4-(4-tert-butylbenzoyl)oxycyclohexyl]propan-2-yl]cyclohexyl] 4-methylbenzoate
CID 167691801
3-(4,4-dimethylcyclohexyl)oxycarbonylbenzoic acid
CID 139774973
methyl 3-acetylbenzoate
CID 15094405
(4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate
CID 82179752
[4-[2-(4-formyloxycyclohexyl)propan-2-yl]cyclohexyl] 2-methylbenzoate
CID 89386711
(4-tert-butylcyclohexyl) 3-[(4-ethoxyphenoxy)methyl]benzoate
CID 3471491
cyclobutyl 3-methylbenzoate
CID 530470

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate?
The IUPAC name of [4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate (CID 21014789) is [4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate.
What is the SMILES notation for [4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate?
The canonical SMILES for [4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate is COC1CCC(C(C)(C)C2CCC(OC(=O)c3cccc(C(C)=O)c3)CC2)CC1.
What is the InChIKey of [4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate?
The InChIKey is JUIUGHRALRYPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-17(26)18-6-5-7-19(16-18)24(27)29-23-14-10-21(11-15-23)25(2,3)20-8-12-22(28-4)13-9-20/h5-7,16,20-23H,8-15H2,1-4H3.
What are the key properties of [4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate?
[4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate has a molecular weight of 400.56 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxycyclohexyl)propan-2-yl]cyclohexyl] 3-acetylbenzoate is sourced from PubChem (CID 21014789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).