tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate

C32H62F2O2 — CID 169107800

IUPACtridecan-7-yl 2,2-difluoro-9-methyloctadecanoate
SMILESCCCCCCCCCC(C)CCCCCCC(F)(F)C(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C32H62F2O2/c1-5-8-11-14-15-16-19-24-29(4)25-20-17-18-23-28-32(33,34)31(35)36-30(26-21-12-9-6-2)27-22-13-10-7-3/h29-30H,5-28H2,1-4H3
InChIKeyGORZRVZJLPGDKY-UHFFFAOYSA-N
MW516.84 g/mol
LogP11.59
Rot. Bonds27

About tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate

tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate (PubChem CID 169107800) has the molecular formula C32H62F2O2 and a molecular weight of 516.84 g/mol. Its IUPAC name is tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate.

Molecular Properties

Compound Nametridecan-7-yl 2,2-difluoro-9-methyloctadecanoate
PubChem CID169107800
Molecular FormulaC32H62F2O2
Molecular Weight516.84 g/mol
Exact Mass516.47
IUPAC Nametridecan-7-yl 2,2-difluoro-9-methyloctadecanoate
SMILESCCCCCCCCCC(C)CCCCCCC(F)(F)C(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C32H62F2O2/c1-5-8-11-14-15-16-19-24-29(4)25-20-17-18-23-28-32(33,34)31(35)36-30(26-21-12-9-6-2)27-22-13-10-7-3/h29-30H,5-28H2,1-4H3
InChIKeyGORZRVZJLPGDKY-UHFFFAOYSA-N
XLogP11.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.84
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate
CID 170089364
heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate
CID 170089677
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate
CID 169107752
hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 543578
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
1,1,1-trifluoro-4-methyldecane
CID 147899191
10-(10-methyl-6-tricosan-10-yloxytridecan-6-yl)oxytricosane
CID 151805682
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422

Frequently Asked Questions

What is the IUPAC name of tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate?
The IUPAC name of tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate (CID 169107800) is tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate.
What is the SMILES notation for tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate?
The canonical SMILES for tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate is CCCCCCCCCC(C)CCCCCCC(F)(F)C(=O)OC(CCCCCC)CCCCCC.
What is the InChIKey of tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate?
The InChIKey is GORZRVZJLPGDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62F2O2/c1-5-8-11-14-15-16-19-24-29(4)25-20-17-18-23-28-32(33,34)31(35)36-30(26-21-12-9-6-2)27-22-13-10-7-3/h29-30H,5-28H2,1-4H3.
What are the key properties of tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate?
tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate has a molecular weight of 516.84 g/mol, XLogP of 11.59, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate is sourced from PubChem (CID 169107800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).