cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

C22H36O5 — CID 122499988

IUPACcyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)CCC(=O)OC1CC2CC(C(=O)OCOC3CCCCC3)C1C2
InChIInChI=1S/C22H36O5/c1-22(2,3)10-9-20(23)27-19-13-15-11-17(19)18(12-15)21(24)26-14-25-16-7-5-4-6-8-16/h15-19H,4-14H2,1-3H3
InChIKeyZFCMHCXJJWDWIF-UHFFFAOYSA-N
MW380.53 g/mol
LogP4.62
Rot. Bonds7

About cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 122499988) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namecyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID122499988
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Namecyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)CCC(=O)OC1CC2CC(C(=O)OCOC3CCCCC3)C1C2
InChIInChI=1S/C22H36O5/c1-22(2,3)10-9-20(23)27-19-13-15-11-17(19)18(12-15)21(24)26-14-25-16-7-5-4-6-8-16/h15-19H,4-14H2,1-3H3
InChIKeyZFCMHCXJJWDWIF-UHFFFAOYSA-N
XLogP4.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 160929816
cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate
CID 89178632
1-adamantylmethoxymethyl 6-[(2Z)-2-ethylidene-4,4-dimethylpentanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
CID 173487579
[2-(cyclohexyloxymethoxy)-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123322640
2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 157172570
1-tricyclo[3.3.1.03,7]nonanylmethoxymethyl 6-(2,3,3-trimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 147160528
cycloheptyl 6-amino-4,4-dimethylhexanoate
CID 65285477
cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 161407391
cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate
CID 89069399
[4-[(2-cyclohexylacetyl)oxymethoxy]cyclohexyl]oxymethyl 2-cyclohexylacetate
CID 153456033
1-adamantylmethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;cyclohexylmethoxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;cyclohexyloxymethyl 10-(2-methylprop-2-enoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 160519402
cyclohexyloxymethyl 2-ethyl-2,4-dimethylpentanoate
CID 134286062

Frequently Asked Questions

What is the IUPAC name of cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (CID 122499988) is cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)CCC(=O)OC1CC2CC(C(=O)OCOC3CCCCC3)C1C2.
What is the InChIKey of cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZFCMHCXJJWDWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-22(2,3)10-9-20(23)27-19-13-15-11-17(19)18(12-15)21(24)26-14-25-16-7-5-4-6-8-16/h15-19H,4-14H2,1-3H3.
What are the key properties of cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?
cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 380.53 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 122499988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).