dimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate

C21H33F5O4 — CID 18544008

IUPACdimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate
SMILESC=CCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H33F5O4/c1-4-5-6-7-8-11-14-19(17(27)29-2,18(28)30-3)15-12-9-10-13-16-20(22,23)21(24,25)26/h4H,1,5-16H2,2-3H3
InChIKeyYBGNFTHRSQTTNM-UHFFFAOYSA-N
MW444.48 g/mol
LogP6.38
Rot. Bonds16

About dimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate

dimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate (PubChem CID 18544008) has the molecular formula C21H33F5O4 and a molecular weight of 444.48 g/mol. Its IUPAC name is dimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate
PubChem CID18544008
Molecular FormulaC21H33F5O4
Molecular Weight444.48 g/mol
Exact Mass444.23
IUPAC Namedimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate
SMILESC=CCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H33F5O4/c1-4-5-6-7-8-11-14-19(17(27)29-2,18(28)30-3)15-12-9-10-13-16-20(22,23)21(24,25)26/h4H,1,5-16H2,2-3H3
InChIKeyYBGNFTHRSQTTNM-UHFFFAOYSA-N
XLogP6.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate?
The IUPAC name of dimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate (CID 18544008) is dimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate.
What is the SMILES notation for dimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate?
The canonical SMILES for dimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate is C=CCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate?
The InChIKey is YBGNFTHRSQTTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F5O4/c1-4-5-6-7-8-11-14-19(17(27)29-2,18(28)30-3)15-12-9-10-13-16-20(22,23)21(24,25)26/h4H,1,5-16H2,2-3H3.
What are the key properties of dimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate?
dimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate has a molecular weight of 444.48 g/mol, XLogP of 6.38, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate is sourced from PubChem (CID 18544008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).