heptan-3-yl 2,2,3,3,3-pentafluoropropanoate

C10H15F5O2 — CID 91694672

IUPACheptan-3-yl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCC(CC)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5O2/c1-3-5-6-7(4-2)17-8(16)9(11,12)10(13,14)15/h7H,3-6H2,1-2H3
InChIKeyHECFNHLGZSYGPY-UHFFFAOYSA-N
MW262.22 g/mol
LogP3.70
Rot. Bonds6

About heptan-3-yl 2,2,3,3,3-pentafluoropropanoate

heptan-3-yl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91694672) has the molecular formula C10H15F5O2 and a molecular weight of 262.22 g/mol. Its IUPAC name is heptan-3-yl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Nameheptan-3-yl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91694672
Molecular FormulaC10H15F5O2
Molecular Weight262.22 g/mol
Exact Mass262.10
IUPAC Nameheptan-3-yl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCC(CC)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H15F5O2/c1-3-5-6-7(4-2)17-8(16)9(11,12)10(13,14)15/h7H,3-6H2,1-2H3
InChIKeyHECFNHLGZSYGPY-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 53.70
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

hexan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91710304
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
diheptan-3-yl carbonate
CID 87131933
decan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91691443
hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 543578
diheptan-3-yl nonanedioate
CID 91752130
octan-3-yl 2-fluoroprop-2-enoate
CID 177306733
heptan-3-yl 2-methylidenebutanoate
CID 156770774
pentan-3-yl 2-ethylhexanoate
CID 22213614
henicosan-3-yl hydrogen carbonate
CID 87300438
dioctan-3-yl butanedioate
CID 22101652
[(3S)-nonan-3-yl] acetate
CID 76967958

Frequently Asked Questions

What is the IUPAC name of heptan-3-yl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of heptan-3-yl 2,2,3,3,3-pentafluoropropanoate (CID 91694672) is heptan-3-yl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for heptan-3-yl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for heptan-3-yl 2,2,3,3,3-pentafluoropropanoate is CCCCC(CC)OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of heptan-3-yl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is HECFNHLGZSYGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5O2/c1-3-5-6-7(4-2)17-8(16)9(11,12)10(13,14)15/h7H,3-6H2,1-2H3.
What are the key properties of heptan-3-yl 2,2,3,3,3-pentafluoropropanoate?
heptan-3-yl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 262.22 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-3-yl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91694672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).