2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate

C17H27F2O5- — CID 164747753

IUPAC2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate
SMILESCC1CCC(C(C)C)C(OC(=O)OC(C(C)C)C(F)(F)C(=O)[O-])C1
InChIInChI=1S/C17H28F2O5/c1-9(2)12-7-6-11(5)8-13(12)23-16(22)24-14(10(3)4)17(18,19)15(20)21/h9-14H,6-8H2,1-5H3,(H,20,21)/p-1
InChIKeyWIDXRTAGYPPRKV-UHFFFAOYSA-M
MW349.39 g/mol
LogP3.01
Rot. Bonds6

About 2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate

2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate (PubChem CID 164747753) has the molecular formula C17H27F2O5- and a molecular weight of 349.39 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate
PubChem CID164747753
Molecular FormulaC17H27F2O5-
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Name2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate
SMILESCC1CCC(C(C)C)C(OC(=O)OC(C(C)C)C(F)(F)C(=O)[O-])C1
InChIInChI=1S/C17H28F2O5/c1-9(2)12-7-6-11(5)8-13(12)23-16(22)24-14(10(3)4)17(18,19)15(20)21/h9-14H,6-8H2,1-5H3,(H,20,21)/p-1
InChIKeyWIDXRTAGYPPRKV-UHFFFAOYSA-M
XLogP3.01
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-chloroethyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
CID 77355746
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
CID 26791163
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate
CID 42335800
[(2R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate;[(2R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate;[(2S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate;[(2S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate
CID 158093216
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate
CID 18676664

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate?
The IUPAC name of 2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate (CID 164747753) is 2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate?
The canonical SMILES for 2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate is CC1CCC(C(C)C)C(OC(=O)OC(C(C)C)C(F)(F)C(=O)[O-])C1.
What is the InChIKey of 2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate?
The InChIKey is WIDXRTAGYPPRKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H28F2O5/c1-9(2)12-7-6-11(5)8-13(12)23-16(22)24-14(10(3)4)17(18,19)15(20)21/h9-14H,6-8H2,1-5H3,(H,20,21)/p-1.
What are the key properties of 2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate?
2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate has a molecular weight of 349.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate is sourced from PubChem (CID 164747753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).