2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate

C19H27F5O2 — CID 151649740

IUPAC2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate
SMILESO=C(CCCCCCCCC1CC2C=CC1C2)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C19H27F5O2/c20-18(21,19(22,23)24)13-26-17(25)8-6-4-2-1-3-5-7-15-11-14-9-10-16(15)12-14/h9-10,14-16H,1-8,11-13H2
InChIKeyQUGPAQSAAKKVNC-UHFFFAOYSA-N
MW382.41 g/mol
LogP6.06
Rot. Bonds11

About 2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate

2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate (PubChem CID 151649740) has the molecular formula C19H27F5O2 and a molecular weight of 382.41 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate
PubChem CID151649740
Molecular FormulaC19H27F5O2
Molecular Weight382.41 g/mol
Exact Mass382.19
IUPAC Name2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate
SMILESO=C(CCCCCCCCC1CC2C=CC1C2)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C19H27F5O2/c20-18(21,19(22,23)24)13-26-17(25)8-6-4-2-1-3-5-7-15-11-14-9-10-16(15)12-14/h9-10,14-16H,1-8,11-13H2
InChIKeyQUGPAQSAAKKVNC-UHFFFAOYSA-N
XLogP6.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
2,2,2-trifluoroethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11218275
Butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15608148
Pentadecafluorooctyl-5-norbornene-2-carboxylate
CID 92002166
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-methyl-, ethyl ester
CID 106865
2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101197381
ethyl (1R,2S,3R,4S)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101790492
ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134965528
(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 134979944

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate (CID 151649740) is 2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate is O=C(CCCCCCCCC1CC2C=CC1C2)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate?
The InChIKey is QUGPAQSAAKKVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F5O2/c20-18(21,19(22,23)24)13-26-17(25)8-6-4-2-1-3-5-7-15-11-14-9-10-16(15)12-14/h9-10,14-16H,1-8,11-13H2.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate?
2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate has a molecular weight of 382.41 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 9-(2-bicyclo[2.2.1]hept-5-enyl)nonanoate is sourced from PubChem (CID 151649740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).