1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane

C20H29F13O3 — CID 150320686

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane
SMILESCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(OC)(OC)OC
InChIInChI=1S/C20H29F13O3/c1-5-6-7-8-9-10-13(15(34-2,35-3)36-4)11-12-14(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h13H,5-12H2,1-4H3
InChIKeyGNOLVVYQRCVTAT-UHFFFAOYSA-N
MW564.42 g/mol
LogP8.08
Rot. Bonds17

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane (PubChem CID 150320686) has the molecular formula C20H29F13O3 and a molecular weight of 564.42 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane
PubChem CID150320686
Molecular FormulaC20H29F13O3
Molecular Weight564.42 g/mol
Exact Mass564.19
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane
SMILESCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(OC)(OC)OC
InChIInChI=1S/C20H29F13O3/c1-5-6-7-8-9-10-13(15(34-2,35-3)36-4)11-12-14(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h13H,5-12H2,1-4H3
InChIKeyGNOLVVYQRCVTAT-UHFFFAOYSA-N
XLogP8.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.42
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane with MolForge

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Related Compounds

1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane
CID 150818115
1,1,1-trifluoro-5-(trimethoxymethyl)tridecane
CID 150730779
6-(trimethoxymethyl)tridecane
CID 151806345
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
3-(trimethoxymethyl)undecane
CID 150552650
9,9,10,10,11,11,12,12,12-nonafluorododecan-6-ol
CID 86219276

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane (CID 150320686) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane is CCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(OC)(OC)OC.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane?
The InChIKey is GNOLVVYQRCVTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F13O3/c1-5-6-7-8-9-10-13(15(34-2,35-3)36-4)11-12-14(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h13H,5-12H2,1-4H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane has a molecular weight of 564.42 g/mol, XLogP of 8.08, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane is sourced from PubChem (CID 150320686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).