undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate

C30H58F2O2 — CID 170089364

IUPACundecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate
SMILESCCCCCCCCC[C@@H](C)CCCCCCC(F)(F)C(=O)OC(CCCCC)CCCCC
InChIInChI=1S/C30H58F2O2/c1-5-8-11-12-13-14-19-22-27(4)23-20-15-16-21-26-30(31,32)29(33)34-28(24-17-9-6-2)25-18-10-7-3/h27-28H,5-26H2,1-4H3/t27-/m1/s1
InChIKeyJSJRFUVWWOQSAS-HHHXNRCGSA-N
MW488.79 g/mol
LogP10.81
Rot. Bonds25

About undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate

undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate (PubChem CID 170089364) has the molecular formula C30H58F2O2 and a molecular weight of 488.79 g/mol. Its IUPAC name is undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate.

Molecular Properties

Compound Nameundecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate
PubChem CID170089364
Molecular FormulaC30H58F2O2
Molecular Weight488.79 g/mol
Exact Mass488.44
IUPAC Nameundecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate
SMILESCCCCCCCCC[C@@H](C)CCCCCCC(F)(F)C(=O)OC(CCCCC)CCCCC
InChIInChI=1S/C30H58F2O2/c1-5-8-11-12-13-14-19-22-27(4)23-20-15-16-21-26-30(31,32)29(33)34-28(24-17-9-6-2)25-18-10-7-3/h27-28H,5-26H2,1-4H3/t27-/m1/s1
InChIKeyJSJRFUVWWOQSAS-HHHXNRCGSA-N
XLogP10.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 510.81
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

tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate
CID 169107800
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 undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate?
The IUPAC name of undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate (CID 170089364) is undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate.
What is the SMILES notation for undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate?
The canonical SMILES for undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate is CCCCCCCCC[C@@H](C)CCCCCCC(F)(F)C(=O)OC(CCCCC)CCCCC.
What is the InChIKey of undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate?
The InChIKey is JSJRFUVWWOQSAS-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H58F2O2/c1-5-8-11-12-13-14-19-22-27(4)23-20-15-16-21-26-30(31,32)29(33)34-28(24-17-9-6-2)25-18-10-7-3/h27-28H,5-26H2,1-4H3/t27-/m1/s1.
What are the key properties of undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate?
undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate has a molecular weight of 488.79 g/mol, XLogP of 10.81, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate is sourced from PubChem (CID 170089364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).