1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane

C18H31F7O3 — CID 150818115

IUPAC1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane
SMILESCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)F)C(OC)(OC)OC
InChIInChI=1S/C18H31F7O3/c1-5-6-7-8-9-10-11-14(16(26-2,27-3)28-4)12-13-15(19,20)17(21,22)18(23,24)25/h14H,5-13H2,1-4H3
InChIKeyKJIGGGYMHXGJPW-UHFFFAOYSA-N
MW428.43 g/mol
LogP6.56
Rot. Bonds15

About 1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane

1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane (PubChem CID 150818115) has the molecular formula C18H31F7O3 and a molecular weight of 428.43 g/mol. Its IUPAC name is 1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane
PubChem CID150818115
Molecular FormulaC18H31F7O3
Molecular Weight428.43 g/mol
Exact Mass428.22
IUPAC Name1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane
SMILESCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)F)C(OC)(OC)OC
InChIInChI=1S/C18H31F7O3/c1-5-6-7-8-9-10-11-14(16(26-2,27-3)28-4)12-13-15(19,20)17(21,22)18(23,24)25/h14H,5-13H2,1-4H3
InChIKeyKJIGGGYMHXGJPW-UHFFFAOYSA-N
XLogP6.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 56.56
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'}

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane
CID 150320686
1,1,1-trifluoro-5-(trimethoxymethyl)tridecane
CID 150730779
6-(trimethoxymethyl)tridecane
CID 151806345
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
1,1,1,2,2,3,3-heptafluoroicosane
CID 98452405
3-(trimethoxymethyl)undecane
CID 150552650
2-methyl-5-(trimethoxymethyl)tridecane
CID 151591018
butan-1-amine;4-(trimethoxymethyl)dodecane
CID 159368257
1-methylsulfanyl-4-(trimethoxymethyl)dodecane
CID 150283206
1-sulfonyl-4-(trimethoxymethyl)dodecane
CID 151131414
2-methyl-4-(trimethoxymethyl)dodecane
CID 150841512
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane?
The IUPAC name of 1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane (CID 150818115) is 1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane.
What is the SMILES notation for 1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane?
The canonical SMILES for 1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane is CCCCCCCCC(CCC(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-heptafluoro-6-(trimethoxymethyl)tetradecane?
The InChIKey is KJIGGGYMHXGJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F7O3/c1-5-6-7-8-9-10-11-14(16(26-2,27-3)28-4)12-13-15(19,20)17(21,22)18(23,24)25/h14H,5-13H2,1-4H3.
What are the key properties of 1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane?
1,1,1,2,2,3,3-heptafluoro-6-(trimethoxymethyl)tetradecane has a molecular weight of 428.43 g/mol, XLogP of 6.56, 15 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-heptafluoro-6-(trimethoxymethyl)tetradecane is sourced from PubChem (CID 150818115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).