(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate

C17H32O3 — CID 58937638

IUPAC(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCOC1CC(C)CCC1C(C)C
InChIInChI=1S/C17H32O3/c1-7-17(5,6)16(18)20-11-19-15-10-13(4)8-9-14(15)12(2)3/h12-15H,7-11H2,1-6H3
InChIKeyZYIUCQXPBOGNTG-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.40
Rot. Bonds6

About (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate

(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate (PubChem CID 58937638) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate
PubChem CID58937638
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCOC1CC(C)CCC1C(C)C
InChIInChI=1S/C17H32O3/c1-7-17(5,6)16(18)20-11-19-15-10-13(4)8-9-14(15)12(2)3/h12-15H,7-11H2,1-6H3
InChIKeyZYIUCQXPBOGNTG-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2-(butanoyloxymethyl)-2,4-dimethyl-3-oxopentanoate
CID 58363792
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxy-2-methylbutanoate
CID 10999687
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl 4-hydroxybenzoate
CID 69438928
1-butan-2-yl-4-[1,1,1,3,3,3-hexafluoro-2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethoxy]propan-2-yl]benzene;trimethylsilylmethyl 2,2-dimethylbutanoate
CID 91567144
butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
CID 63416740
(1S,2R,4R)-2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 11086237
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
ethyl (2R)-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxypropanoate
CID 11023446
4-methyl-1-propan-2-yl-2-[[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxymethoxy]cyclohexane
CID 58761463

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate (CID 58937638) is (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCOC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate?
The InChIKey is ZYIUCQXPBOGNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-7-17(5,6)16(18)20-11-19-15-10-13(4)8-9-14(15)12(2)3/h12-15H,7-11H2,1-6H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate?
(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate has a molecular weight of 284.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl)oxymethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58937638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).