(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate

C16H20F8O2 — CID 89361399

IUPAC(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate
SMILESCC(C)=CC(C(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)F)=C(C)C
InChIInChI=1S/C16H20F8O2/c1-8(2)7-10(9(3)4)11(25)26-13(5,6)15(21,22)16(23,24)14(19,20)12(17)18/h7,12H,1-6H3
InChIKeyVLHGMAVVMQRWOB-UHFFFAOYSA-N
MW396.32 g/mol
LogP5.78
Rot. Bonds7

About (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate

(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate (PubChem CID 89361399) has the molecular formula C16H20F8O2 and a molecular weight of 396.32 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate.

Molecular Properties

Compound Name(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate
PubChem CID89361399
Molecular FormulaC16H20F8O2
Molecular Weight396.32 g/mol
Exact Mass396.13
IUPAC Name(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate
SMILESCC(C)=CC(C(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)F)=C(C)C
InChIInChI=1S/C16H20F8O2/c1-8(2)7-10(9(3)4)11(25)26-13(5,6)15(21,22)16(23,24)14(19,20)12(17)18/h7,12H,1-6H3
InChIKeyVLHGMAVVMQRWOB-UHFFFAOYSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate with MolForge

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

Launch Full Analysis

Related Compounds

[4-(Difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 89099367
[1,1,1,3,3,5,5,5-Octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 89099368
[1,1,1,2,3,3,4,4,5,6,6,6-Dodecafluoro-5-(trifluoromethyl)hexan-2-yl] 2-methylpent-2-enoate
CID 175108988
(1-Ethylcyclopentyl) 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 88567423
(1-Methylcyclopentyl) 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 88958680
3-Ethylheptan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 89417545
3,4-Dimethylhexan-3-yl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 89417553

Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate?
The IUPAC name of (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate (CID 89361399) is (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate.
What is the SMILES notation for (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate?
The canonical SMILES for (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate is CC(C)=CC(C(=O)OC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)F)=C(C)C.
What is the InChIKey of (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate?
The InChIKey is VLHGMAVVMQRWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F8O2/c1-8(2)7-10(9(3)4)11(25)26-13(5,6)15(21,22)16(23,24)14(19,20)12(17)18/h7,12H,1-6H3.
What are the key properties of (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate?
(3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate has a molecular weight of 396.32 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6,6-octafluoro-2-methylhexan-2-yl) 4-methyl-2-propan-2-ylidenepent-3-enoate is sourced from PubChem (CID 89361399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).