decyl decanoate;2,2-difluoroacetic acid

C22H42F2O4 — CID 157308759

IUPACdecyl decanoate;2,2-difluoroacetic acid
SMILESCCCCCCCCCCOC(=O)CCCCCCCCC.O=C(O)C(F)F
InChIInChI=1S/C20H40O2.C2H2F2O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2;3-1(4)2(5)6/h3-19H2,1-2H3;1H,(H,5,6)
InChIKeyBCUHQNGGIVXLDS-UHFFFAOYSA-N
MW408.57 g/mol
LogP7.15
Rot. Bonds18

About decyl decanoate;2,2-difluoroacetic acid

decyl decanoate;2,2-difluoroacetic acid (PubChem CID 157308759) has the molecular formula C22H42F2O4 and a molecular weight of 408.57 g/mol. Its IUPAC name is decyl decanoate;2,2-difluoroacetic acid.

Molecular Properties

Compound Namedecyl decanoate;2,2-difluoroacetic acid
PubChem CID157308759
Molecular FormulaC22H42F2O4
Molecular Weight408.57 g/mol
Exact Mass408.31
IUPAC Namedecyl decanoate;2,2-difluoroacetic acid
SMILESCCCCCCCCCCOC(=O)CCCCCCCCC.O=C(O)C(F)F
InChIInChI=1S/C20H40O2.C2H2F2O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2;3-1(4)2(5)6/h3-19H2,1-2H3;1H,(H,5,6)
InChIKeyBCUHQNGGIVXLDS-UHFFFAOYSA-N
XLogP7.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 57.15
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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of decyl decanoate;2,2-difluoroacetic acid?
The IUPAC name of decyl decanoate;2,2-difluoroacetic acid (CID 157308759) is decyl decanoate;2,2-difluoroacetic acid.
What is the SMILES notation for decyl decanoate;2,2-difluoroacetic acid?
The canonical SMILES for decyl decanoate;2,2-difluoroacetic acid is CCCCCCCCCCOC(=O)CCCCCCCCC.O=C(O)C(F)F.
What is the InChIKey of decyl decanoate;2,2-difluoroacetic acid?
The InChIKey is BCUHQNGGIVXLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2.C2H2F2O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2;3-1(4)2(5)6/h3-19H2,1-2H3;1H,(H,5,6).
What are the key properties of decyl decanoate;2,2-difluoroacetic acid?
decyl decanoate;2,2-difluoroacetic acid has a molecular weight of 408.57 g/mol, XLogP of 7.15, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl decanoate;2,2-difluoroacetic acid is sourced from PubChem (CID 157308759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).