2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid

C12H20F2O4 — CID 171560308

IUPAC2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
SMILESCC(C)(C)OC(=O)CCCCCC(F)(F)C(=O)O
InChIInChI=1S/C12H20F2O4/c1-11(2,3)18-9(15)7-5-4-6-8-12(13,14)10(16)17/h4-8H2,1-3H3,(H,16,17)
InChIKeyVVYXVPBPHXVZOC-UHFFFAOYSA-N
MW266.28 g/mol
LogP3.00
Rot. Bonds7

About 2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid

2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid (PubChem CID 171560308) has the molecular formula C12H20F2O4 and a molecular weight of 266.28 g/mol. Its IUPAC name is 2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid.

Molecular Properties

Compound Name2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
PubChem CID171560308
Molecular FormulaC12H20F2O4
Molecular Weight266.28 g/mol
Exact Mass266.13
IUPAC Name2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
SMILESCC(C)(C)OC(=O)CCCCCC(F)(F)C(=O)O
InChIInChI=1S/C12H20F2O4/c1-11(2,3)18-9(15)7-5-4-6-8-12(13,14)10(16)17/h4-8H2,1-3H3,(H,16,17)
InChIKeyVVYXVPBPHXVZOC-UHFFFAOYSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-bromo-6,6-difluoroheptanoate
CID 10780619
tert-butyl 8-fluorooctanoate
CID 155896225
tert-butyl 6-hydroxy-6-methylheptanoate
CID 118561760
ditert-butyl pentanedioate
CID 3016405
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
tert-butyl octacosanoate
CID 174872722
tert-butyl octanoate;oxalic acid
CID 175523196
2-methyl-13-[(2-methylpropan-2-yl)oxy]-13-oxotridecane-2-sulfinic acid
CID 175497841
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl decanoate;hydrochloride
CID 172828660
8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoate
CID 22106907

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
The IUPAC name of 2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid (CID 171560308) is 2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid.
What is the SMILES notation for 2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
The canonical SMILES for 2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid is CC(C)(C)OC(=O)CCCCCC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
The InChIKey is VVYXVPBPHXVZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O4/c1-11(2,3)18-9(15)7-5-4-6-8-12(13,14)10(16)17/h4-8H2,1-3H3,(H,16,17).
What are the key properties of 2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid?
2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid has a molecular weight of 266.28 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid is sourced from PubChem (CID 171560308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).