1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane

C20H38F2O6 — CID 161331937

IUPAC1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane
SMILESC.C.CCC(C)(C)C(=O)OCCCCOC(=O)CC(F)(F)CC(=O)OC(C)C
InChIInChI=1S/C18H30F2O6.2CH4/c1-6-17(4,5)16(23)25-10-8-7-9-24-14(21)11-18(19,20)12-15(22)26-13(2)3;;/h13H,6-12H2,1-5H3;2*1H4
InChIKeyVLNLMZNPVXPLPD-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.93
Rot. Bonds12

About 1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane

1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane (PubChem CID 161331937) has the molecular formula C20H38F2O6 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane.

Molecular Properties

Compound Name1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane
PubChem CID161331937
Molecular FormulaC20H38F2O6
Molecular Weight412.51 g/mol
Exact Mass412.26
IUPAC Name1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane
SMILESC.C.CCC(C)(C)C(=O)OCCCCOC(=O)CC(F)(F)CC(=O)OC(C)C
InChIInChI=1S/C18H30F2O6.2CH4/c1-6-17(4,5)16(23)25-10-8-7-9-24-14(21)11-18(19,20)12-15(22)26-13(2)3;;/h13H,6-12H2,1-5H3;2*1H4
InChIKeyVLNLMZNPVXPLPD-UHFFFAOYSA-N
XLogP4.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)
CID 158595260
pentyl 2,2-dimethylbutanoate
CID 59940538
2-(2,2-dimethylbutanoyloxy)ethyl 3,3,5,5,7,7-hexafluoro-8-oxononanoate
CID 89254618
tridecyl 2,2-dimethylbutanoate
CID 59651442
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
[2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate
CID 118257807
[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane?
The IUPAC name of 1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane (CID 161331937) is 1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane.
What is the SMILES notation for 1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane?
The canonical SMILES for 1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane is C.C.CCC(C)(C)C(=O)OCCCCOC(=O)CC(F)(F)CC(=O)OC(C)C.
What is the InChIKey of 1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane?
The InChIKey is VLNLMZNPVXPLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2O6.2CH4/c1-6-17(4,5)16(23)25-10-8-7-9-24-14(21)11-18(19,20)12-15(22)26-13(2)3;;/h13H,6-12H2,1-5H3;2*1H4.
What are the key properties of 1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane?
1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane has a molecular weight of 412.51 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane is sourced from PubChem (CID 161331937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).