cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate

C52H96O12 — CID 161114200

IUPACcycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCOC1CCCC1.CCC(C)(C)C(=O)OCOC1CCCCC1.CCC(C)(C)C(=O)OCOC1CCCCCC1.CCC(C)(C)C(=O)OCOCC1CCCC1
InChIInChI=1S/C14H26O3.2C13H24O3.C12H22O3/c1-4-14(2,3)13(15)17-11-16-12-9-7-5-6-8-10-12;1-4-13(2,3)12(14)16-10-15-9-11-7-5-6-8-11;1-4-13(2,3)12(14)16-10-15-11-8-6-5-7-9-11;1-4-12(2,3)11(13)15-9-14-10-7-5-6-8-10/h12H,4-11H2,1-3H3;2*11H,4-10H2,1-3H3;10H,4-9H2,1-3H3
InChIKeyUKCFWENBSYMBRR-UHFFFAOYSA-N
MW913.33 g/mol
LogP12.95
Rot. Bonds21

About cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate

cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate (PubChem CID 161114200) has the molecular formula C52H96O12 and a molecular weight of 913.33 g/mol. Its IUPAC name is cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namecycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate
PubChem CID161114200
Molecular FormulaC52H96O12
Molecular Weight913.33 g/mol
Exact Mass912.69
IUPAC Namecycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCOC1CCCC1.CCC(C)(C)C(=O)OCOC1CCCCC1.CCC(C)(C)C(=O)OCOC1CCCCCC1.CCC(C)(C)C(=O)OCOCC1CCCC1
InChIInChI=1S/C14H26O3.2C13H24O3.C12H22O3/c1-4-14(2,3)13(15)17-11-16-12-9-7-5-6-8-10-12;1-4-13(2,3)12(14)16-10-15-9-11-7-5-6-8-11;1-4-13(2,3)12(14)16-10-15-11-8-6-5-7-9-11;1-4-12(2,3)11(13)15-9-14-10-7-5-6-8-10/h12H,4-11H2,1-3H3;2*11H,4-10H2,1-3H3;10H,4-9H2,1-3H3
InChIKeyUKCFWENBSYMBRR-UHFFFAOYSA-N
XLogP12.95
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.33
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

cycloheptyloxymethyl 2,2-dimethylbutanoate;cycloheptyloxymethyl 2-methylbutanoate;cycloheptyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;cyclohexylmethoxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane
CID 157260103
cyclohexyloxymethyl 2-ethyl-2,4-dimethylpentanoate
CID 134286062
cyclohexylmethyl 2-amino-2-methylbutanoate
CID 79799242
2-methylpropoxymethyl 2,2-dimethylbutanoate
CID 59445769
cyclopentylmethoxymethyl 2-methylbutanoate
CID 59189145
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid
CID 54253433
cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexylmethoxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl)methoxymethyl 2,2-dimethylbutanoate;propoxymethyl 2,2-dimethylbutanoate
CID 161135668
cyclohexylmethoxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;(1-methylcyclohexyl)methoxymethyl 2,2-dimethylbutanoate;propoxymethyl 2,2-dimethylbutanoate
CID 159727231
N-cyclopentyloxy-2,2-dimethylbutanamide
CID 83205695
cycloheptyloxymethyl 2-methylprop-2-enoate;cyclohexylmethoxymethyl 2-methylprop-2-enoate;cyclopentylmethoxymethyl 2-methylprop-2-enoate;(2-methyl-2-adamantyl)methoxymethyl 2-methylprop-2-enoate
CID 159774574
[4-[(2-cyclohexylacetyl)oxymethoxy]cyclohexyl]oxymethyl 2-cyclohexylacetate
CID 153456033

Frequently Asked Questions

What is the IUPAC name of cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate?
The IUPAC name of cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate (CID 161114200) is cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate.
What is the SMILES notation for cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate?
The canonical SMILES for cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCOC1CCCC1.CCC(C)(C)C(=O)OCOC1CCCCC1.CCC(C)(C)C(=O)OCOC1CCCCCC1.CCC(C)(C)C(=O)OCOCC1CCCC1.
What is the InChIKey of cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate?
The InChIKey is UKCFWENBSYMBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3.2C13H24O3.C12H22O3/c1-4-14(2,3)13(15)17-11-16-12-9-7-5-6-8-10-12;1-4-13(2,3)12(14)16-10-15-9-11-7-5-6-8-11;1-4-13(2,3)12(14)16-10-15-11-8-6-5-7-9-11;1-4-12(2,3)11(13)15-9-14-10-7-5-6-8-10/h12H,4-11H2,1-3H3;2*11H,4-10H2,1-3H3;10H,4-9H2,1-3H3.
What are the key properties of cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate?
cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate has a molecular weight of 913.33 g/mol, XLogP of 12.95, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyloxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 161114200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).