(1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate

C21H36O4 — CID 58887088

IUPAC(1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate
SMILESCCC(C)(C)C(=O)OCC1CCC(C(=O)OC2(C)CCCCC2)CC1
InChIInChI=1S/C21H36O4/c1-5-20(2,3)19(23)24-15-16-9-11-17(12-10-16)18(22)25-21(4)13-7-6-8-14-21/h16-17H,5-15H2,1-4H3
InChIKeyAJKFBFIIGZNYNQ-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.04
Rot. Bonds6

About (1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate

(1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate (PubChem CID 58887088) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate
PubChem CID58887088
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate
SMILESCCC(C)(C)C(=O)OCC1CCC(C(=O)OC2(C)CCCCC2)CC1
InChIInChI=1S/C21H36O4/c1-5-20(2,3)19(23)24-15-16-9-11-17(12-10-16)18(22)25-21(4)13-7-6-8-14-21/h16-17H,5-15H2,1-4H3
InChIKeyAJKFBFIIGZNYNQ-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate 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

methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
(1-methylcyclohexyl) 2,2-dimethylbutanoate;2,2,3,3-tetrafluoropropyl 2,2-dimethylbutanoate
CID 90942057
cyclopropylmethyl 3-amino-2,2-dimethylpropanoate
CID 115428189
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
cyclohexylmethyl 2-amino-2-methylbutanoate
CID 79799242
[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl]methyl 2,2-dimethylbutanoate
CID 59837094
(1-ethylcyclohexyl) cyclopropanecarboxylate
CID 147138971
(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate
CID 165070592
4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid
CID 54253433

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of (1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate (CID 58887088) is (1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for (1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate is CCC(C)(C)C(=O)OCC1CCC(C(=O)OC2(C)CCCCC2)CC1.
What is the InChIKey of (1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate?
The InChIKey is AJKFBFIIGZNYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-5-20(2,3)19(23)24-15-16-9-11-17(12-10-16)18(22)25-21(4)13-7-6-8-14-21/h16-17H,5-15H2,1-4H3.
What are the key properties of (1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate?
(1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate has a molecular weight of 352.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 4-(2,2-dimethylbutanoyloxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58887088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).