(4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate

C12H18F4O3 — CID 174343988

IUPAC(4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate
SMILESCC=CC(=O)OCCCC(F)(F)C(F)(F)CCCO
InChIInChI=1S/C12H18F4O3/c1-2-5-10(18)19-9-4-7-12(15,16)11(13,14)6-3-8-17/h2,5,17H,3-4,6-9H2,1H3
InChIKeyKDHUJDFWZJPBPF-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.93
Rot. Bonds9

About (4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate

(4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate (PubChem CID 174343988) has the molecular formula C12H18F4O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is (4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate.

Molecular Properties

Compound Name(4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate
PubChem CID174343988
Molecular FormulaC12H18F4O3
Molecular Weight286.26 g/mol
Exact Mass286.12
IUPAC Name(4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate
SMILESCC=CC(=O)OCCCC(F)(F)C(F)(F)CCCO
InChIInChI=1S/C12H18F4O3/c1-2-5-10(18)19-9-4-7-12(15,16)11(13,14)6-3-8-17/h2,5,17H,3-4,6-9H2,1H3
InChIKeyKDHUJDFWZJPBPF-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
3,3,4,4,5,5,6,6,6-nonafluorohexyl (Z)-but-2-enoate
CID 124747928
3-dimethoxysilylpropyl but-2-enoate
CID 123850161
(E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoate
CID 7108571
(3-methoxy-3-methylbutyl) but-2-enoate
CID 161484062
(4,4-dichloro-5-silyloxypentyl) but-2-enoate
CID 123929528
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251
dodecyl (E)-but-2-enoate
CID 5462914
3-[bis(3-but-2-enoyloxypropyl)-methoxysilyl]propyl but-2-enoate
CID 57318763
4-trifluorosilylbutyl but-2-enoate
CID 174106149
3-[tris(2-methoxyethoxy)silyl]propyl but-2-enoate
CID 57295755
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate?
The IUPAC name of (4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate (CID 174343988) is (4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate.
What is the SMILES notation for (4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate?
The canonical SMILES for (4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate is CC=CC(=O)OCCCC(F)(F)C(F)(F)CCCO.
What is the InChIKey of (4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate?
The InChIKey is KDHUJDFWZJPBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O3/c1-2-5-10(18)19-9-4-7-12(15,16)11(13,14)6-3-8-17/h2,5,17H,3-4,6-9H2,1H3.
What are the key properties of (4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate?
(4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate has a molecular weight of 286.26 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5-tetrafluoro-8-hydroxyoctyl) but-2-enoate is sourced from PubChem (CID 174343988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).