cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate

C25H42O5 — CID 89069399

IUPACcyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate
SMILESCC(C)(C)CC1(C(=O)OC2CCCC(C(=O)OCOC3CCCCC3)C2)CC1(C)C
InChIInChI=1S/C25H42O5/c1-23(2,3)15-25(16-24(25,4)5)22(27)30-20-13-9-10-18(14-20)21(26)29-17-28-19-11-7-6-8-12-19/h18-20H,6-17H2,1-5H3
InChIKeyOPACTAGKFOYRAY-UHFFFAOYSA-N
MW422.61 g/mol
LogP5.79
Rot. Bonds7

About cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate

cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate (PubChem CID 89069399) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namecyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate
PubChem CID89069399
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Namecyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate
SMILESCC(C)(C)CC1(C(=O)OC2CCCC(C(=O)OCOC3CCCCC3)C2)CC1(C)C
InChIInChI=1S/C25H42O5/c1-23(2,3)15-25(16-24(25,4)5)22(27)30-20-13-9-10-18(14-20)21(26)29-17-28-19-11-7-6-8-12-19/h18-20H,6-17H2,1-5H3
InChIKeyOPACTAGKFOYRAY-UHFFFAOYSA-N
XLogP5.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.79
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

cyclohexyloxymethyl (1S)-1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 89192124
cyclohexylmethoxymethyl 3-(4,4-dimethylpentanoyloxy)cyclohexane-1-carboxylate
CID 89178632
ethoxymethyl 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxycyclohexane-1-carboxylate
CID 89069361
2-[2-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 70972573
(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888803
1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
CID 66984479
cis-methyl (1R,3S)-3-(methoxymethoxy)cyclohexane-1-carboxylate
CID 69240437
cyclohexyloxymethyl 6-(4,4-dimethylpentanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 122499988
(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70888757
cyclohexyloxymethyl 2-ethyl-2,4-dimethylpentanoate
CID 134286062
1-cyclohexyloxy-4,4-dimethylpentan-2-one
CID 174714490
chloromethyl 3-methoxycyclohexane-1-carboxylate
CID 88996258

Frequently Asked Questions

What is the IUPAC name of cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate?
The IUPAC name of cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate (CID 89069399) is cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate is CC(C)(C)CC1(C(=O)OC2CCCC(C(=O)OCOC3CCCCC3)C2)CC1(C)C.
What is the InChIKey of cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate?
The InChIKey is OPACTAGKFOYRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5/c1-23(2,3)15-25(16-24(25,4)5)22(27)30-20-13-9-10-18(14-20)21(26)29-17-28-19-11-7-6-8-12-19/h18-20H,6-17H2,1-5H3.
What are the key properties of cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate?
cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate has a molecular weight of 422.61 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyloxymethyl 3-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 89069399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).