2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate

C10H9F11O2 — CID 163999014

IUPAC2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate
SMILESCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)F
InChIInChI=1S/C10H9F11O2/c1-2-4(22)23-3-7(14,15)9(18,19)10(20,21)8(16,17)5(11)6(12)13/h5-6H,2-3H2,1H3
InChIKeyUHHFLTYMSNPCGP-UHFFFAOYSA-N
MW370.16 g/mol
LogP4.08
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate

2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate (PubChem CID 163999014) has the molecular formula C10H9F11O2 and a molecular weight of 370.16 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate
PubChem CID163999014
Molecular FormulaC10H9F11O2
Molecular Weight370.16 g/mol
Exact Mass370.04
IUPAC Name2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate
SMILESCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)F
InChIInChI=1S/C10H9F11O2/c1-2-4(22)23-3-7(14,15)9(18,19)10(20,21)8(16,17)5(11)6(12)13/h5-6H,2-3H2,1H3
InChIKeyUHHFLTYMSNPCGP-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.16
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl heptanoate
CID 19776006
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
1-O-ethyl 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
CID 91742836
[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate
CID 118909062
(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-methoxycarbonyloxyoctyl) methyl carbonate
CID 122607499
bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate
CID 101326111
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
CID 99769595
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
CID 73182527

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate (CID 163999014) is 2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate is CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate?
The InChIKey is UHHFLTYMSNPCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F11O2/c1-2-4(22)23-3-7(14,15)9(18,19)10(20,21)8(16,17)5(11)6(12)13/h5-6H,2-3H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate?
2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate has a molecular weight of 370.16 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,7,7-undecafluoroheptyl propanoate is sourced from PubChem (CID 163999014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).