(E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid

C12H15F5O4 — CID 150003529

IUPAC(E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid
SMILESCCCCC(CC(F)(F)C(F)(F)F)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H15F5O4/c1-2-3-4-8(7-11(13,14)12(15,16)17)21-10(20)6-5-9(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19)/b6-5+
InChIKeyDBUKPAACDPIKFE-AATRIKPKSA-N
MW318.24 g/mol
LogP3.32
Rot. Bonds8

About (E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid

(E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid (PubChem CID 150003529) has the molecular formula C12H15F5O4 and a molecular weight of 318.24 g/mol. Its IUPAC name is (E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid
PubChem CID150003529
Molecular FormulaC12H15F5O4
Molecular Weight318.24 g/mol
Exact Mass318.09
IUPAC Name(E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid
SMILESCCCCC(CC(F)(F)C(F)(F)F)OC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H15F5O4/c1-2-3-4-8(7-11(13,14)12(15,16)17)21-10(20)6-5-9(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19)/b6-5+
InChIKeyDBUKPAACDPIKFE-AATRIKPKSA-N
XLogP3.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid 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

(E)-4-decan-5-yloxy-4-oxobut-2-enoic acid
CID 22719389
(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
dioctan-4-yl (E)-but-2-enedioate
CID 91734309
didodecan-5-yl (E)-but-2-enedioate
CID 87334763
(Z)-4-(2-methyltetradecan-5-yloxy)-4-oxobut-2-enoic acid
CID 87993964
12-(3-carboxyprop-2-enoyloxy)octadecanoic acid
CID 54027120
(2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid
CID 174812128
1-O-nonyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91735998
4-oxo-4-(1,1,1-trifluorohexan-2-yloxy)but-2-enoate
CID 154190011
1-O-heptyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91732442

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid (CID 150003529) is (E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid is CCCCC(CC(F)(F)C(F)(F)F)OC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid?
The InChIKey is DBUKPAACDPIKFE-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15F5O4/c1-2-3-4-8(7-11(13,14)12(15,16)17)21-10(20)6-5-9(18)19/h5-6,8H,2-4,7H2,1H3,(H,18,19)/b6-5+.
What are the key properties of (E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid?
(E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid has a molecular weight of 318.24 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid is sourced from PubChem (CID 150003529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).