3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate

C12H14F5O4- — CID 151487015

IUPAC3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate
SMILESC=C(CC(=O)[O-])C(=O)OC(CC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H15F5O4/c1-6(2)8(5-11(13,14)12(15,16)17)21-10(20)7(3)4-9(18)19/h6,8H,3-5H2,1-2H3,(H,18,19)/p-1
InChIKeyPNRCSLORNRMSKJ-UHFFFAOYSA-M
MW317.23 g/mol
LogP1.84
Rot. Bonds7

About 3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate

3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate (PubChem CID 151487015) has the molecular formula C12H14F5O4- and a molecular weight of 317.23 g/mol. Its IUPAC name is 3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate.

Molecular Properties

Compound Name3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate
PubChem CID151487015
Molecular FormulaC12H14F5O4-
Molecular Weight317.23 g/mol
Exact Mass317.08
IUPAC Name3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate
SMILESC=C(CC(=O)[O-])C(=O)OC(CC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H15F5O4/c1-6(2)8(5-11(13,14)12(15,16)17)21-10(20)7(3)4-9(18)19/h6,8H,3-5H2,1-2H3,(H,18,19)/p-1
InChIKeyPNRCSLORNRMSKJ-UHFFFAOYSA-M
XLogP1.84
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(1,1,2,2,2-pentafluoroethyl) 1-O-propan-2-yl 2-methylidenebutanedioate
CID 139842370
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate
CID 139842361
[1,1,1-trifluoro-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)heptan-4-yl] 2-methylprop-2-enoate
CID 118200750
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) 2-methylidenebutanedioate
CID 54006239
1,1-difluoro-2-oxo-2-[4,4,5,5,5-pentafluoro-1-(2-methylprop-2-enoyloxy)pentan-2-yl]oxyethanesulfonic acid
CID 121360657
butan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 91457010
3,4,4-trimethylpentan-2-yl 2-methylidenebutanoate
CID 156770840
[1,1,1-trifluoro-2-methyl-2-(trifluoromethyl)hexan-3-yl] 2-methylidenebutanoate
CID 59217559
(4,4,4-trifluoro-1-hydroxy-1-methoxybutan-2-yl) 2-methylprop-2-enoate
CID 139912990
[6,6,6-trifluoro-5-hydroxy-2-methyl-5-(trifluoromethyl)hexan-3-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 129203649
[1,1,1-trifluoro-2-hydroxy-6-methyl-2-(trifluoromethyl)heptan-4-yl] 2-(trifluoromethyl)prop-2-enoate
CID 118200746
3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid
CID 54539323

Frequently Asked Questions

What is the IUPAC name of 3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate?
The IUPAC name of 3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate (CID 151487015) is 3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate.
What is the SMILES notation for 3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate?
The canonical SMILES for 3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate is C=C(CC(=O)[O-])C(=O)OC(CC(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of 3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate?
The InChIKey is PNRCSLORNRMSKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15F5O4/c1-6(2)8(5-11(13,14)12(15,16)17)21-10(20)7(3)4-9(18)19/h6,8H,3-5H2,1-2H3,(H,18,19)/p-1.
What are the key properties of 3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate?
3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate has a molecular weight of 317.23 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5,6,6,6-pentafluoro-2-methylhexan-3-yl)oxycarbonylbut-3-enoate is sourced from PubChem (CID 151487015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).