3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate

C10H11F9O3 — CID 99769637

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
SMILESCCCOC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F9O3/c1-2-4-21-6(20)22-5-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h2-5H2,1H3
InChIKeyAEOUQJDXCUBINJ-UHFFFAOYSA-N
MW350.18 g/mol
LogP4.41
Rot. Bonds7

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate

3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate (PubChem CID 99769637) has the molecular formula C10H11F9O3 and a molecular weight of 350.18 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
PubChem CID99769637
Molecular FormulaC10H11F9O3
Molecular Weight350.18 g/mol
Exact Mass350.06
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
SMILESCCCOC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F9O3/c1-2-4-21-6(20)22-5-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h2-5H2,1H3
InChIKeyAEOUQJDXCUBINJ-UHFFFAOYSA-N
XLogP4.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate
CID 99769714
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-ethylcarbamate
CID 173413650
propan-1-ol;propyl 3,3,3-trifluoropropyl carbonate
CID 162162054
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231
3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate
CID 124747928
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
CID 88547820
propyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)benzoate
CID 100925132
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-aminocarbamate
CID 177125212

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate (CID 99769637) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate is CCCOC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate?
The InChIKey is AEOUQJDXCUBINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F9O3/c1-2-4-21-6(20)22-5-3-7(11,12)8(13,14)9(15,16)10(17,18)19/h2-5H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate has a molecular weight of 350.18 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate is sourced from PubChem (CID 99769637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).