cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate

C37H80F2O7 — CID 159868558

IUPACcyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCC(C)=O.CCC(C)(C)C(=O)OCCC(C)(F)F
InChIInChI=1S/C12H22O2.C10H18F2O2.C9H16O3.6CH4/c1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-5-9(2,3)8(13)14-7-6-10(4,11)12;1-5-9(3,4)8(11)12-6-7(2)10;;;;;;/h10H,4-9H2,1-3H3;5-7H2,1-4H3;5-6H2,1-4H3;6*1H4
InChIKeyNSARQSZEUDSWKZ-UHFFFAOYSA-N
MW675.04 g/mol
LogP11.68
Rot. Bonds12

About cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate

cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate (PubChem CID 159868558) has the molecular formula C37H80F2O7 and a molecular weight of 675.04 g/mol. Its IUPAC name is cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namecyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate
PubChem CID159868558
Molecular FormulaC37H80F2O7
Molecular Weight675.04 g/mol
Exact Mass674.59
IUPAC Namecyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCC(C)=O.CCC(C)(C)C(=O)OCCC(C)(F)F
InChIInChI=1S/C12H22O2.C10H18F2O2.C9H16O3.6CH4/c1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-5-9(2,3)8(13)14-7-6-10(4,11)12;1-5-9(3,4)8(11)12-6-7(2)10;;;;;;/h10H,4-9H2,1-3H3;5-7H2,1-4H3;5-6H2,1-4H3;6*1H4
InChIKeyNSARQSZEUDSWKZ-UHFFFAOYSA-N
XLogP11.68
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.04
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54002793
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
cyclohexyl 2,2-dimethylbutanoate;(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 161130899
[4-[2-[3,3,3-trifluoro-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl] 2,2-dimethylbutanoate
CID 167379758
[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] cyclohexanecarboxylate
CID 129190167
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate
CID 158773472

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate?
The IUPAC name of cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate (CID 159868558) is cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate.
What is the SMILES notation for cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate?
The canonical SMILES for cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate is C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CCCCC1.CCC(C)(C)C(=O)OCC(C)=O.CCC(C)(C)C(=O)OCCC(C)(F)F.
What is the InChIKey of cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate?
The InChIKey is NSARQSZEUDSWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C10H18F2O2.C9H16O3.6CH4/c1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-5-9(2,3)8(13)14-7-6-10(4,11)12;1-5-9(3,4)8(11)12-6-7(2)10;;;;;;/h10H,4-9H2,1-3H3;5-7H2,1-4H3;5-6H2,1-4H3;6*1H4.
What are the key properties of cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate?
cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate has a molecular weight of 675.04 g/mol, XLogP of 11.68, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2,2-dimethylbutanoate;3,3-difluorobutyl 2,2-dimethylbutanoate;methane;2-oxopropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159868558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).