diethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate

C22H31F9O4 — CID 18546289

IUPACdiethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate
SMILESC=CCCCCCC(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H31F9O4/c1-4-7-8-9-10-13-18(16(32)34-5-2,17(33)35-6-3)14-11-12-15-19(23,24)20(25,26)21(27,28)22(29,30)31/h4H,1,5-15H2,2-3H3
InChIKeyNPFXAOZFVFZNBC-UHFFFAOYSA-N
MW530.47 g/mol
LogP7.26
Rot. Bonds17

About diethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate

diethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate (PubChem CID 18546289) has the molecular formula C22H31F9O4 and a molecular weight of 530.47 g/mol. Its IUPAC name is diethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate
PubChem CID18546289
Molecular FormulaC22H31F9O4
Molecular Weight530.47 g/mol
Exact Mass530.21
IUPAC Namediethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate
SMILESC=CCCCCCC(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C22H31F9O4/c1-4-7-8-9-10-13-18(16(32)34-5-2,17(33)35-6-3)14-11-12-15-19(23,24)20(25,26)21(27,28)22(29,30)31/h4H,1,5-15H2,2-3H3
InChIKeyNPFXAOZFVFZNBC-UHFFFAOYSA-N
XLogP7.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 57.26
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'}

Analyze diethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate?
The IUPAC name of diethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate (CID 18546289) is diethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate.
What is the SMILES notation for diethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate?
The canonical SMILES for diethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate is C=CCCCCCC(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate?
The InChIKey is NPFXAOZFVFZNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F9O4/c1-4-7-8-9-10-13-18(16(32)34-5-2,17(33)35-6-3)14-11-12-15-19(23,24)20(25,26)21(27,28)22(29,30)31/h4H,1,5-15H2,2-3H3.
What are the key properties of diethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate?
diethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate has a molecular weight of 530.47 g/mol, XLogP of 7.26, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hept-6-enyl-2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)propanedioate is sourced from PubChem (CID 18546289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).