(E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid

C13H16F4O4 — CID 88614855

IUPAC(E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCC(F)(F)C(F)(F)C1CCCCC1
InChIInChI=1S/C13H16F4O4/c14-12(15,8-21-11(20)7-6-10(18)19)13(16,17)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,18,19)/b7-6+
InChIKeyYXTWZOBHVLCWNC-VOTSOKGWSA-N
MW312.26 g/mol
LogP3.02
Rot. Bonds6

About (E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid

(E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid (PubChem CID 88614855) has the molecular formula C13H16F4O4 and a molecular weight of 312.26 g/mol. Its IUPAC name is (E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid
PubChem CID88614855
Molecular FormulaC13H16F4O4
Molecular Weight312.26 g/mol
Exact Mass312.10
IUPAC Name(E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)OCC(F)(F)C(F)(F)C1CCCCC1
InChIInChI=1S/C13H16F4O4/c14-12(15,8-21-11(20)7-6-10(18)19)13(16,17)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,18,19)/b7-6+
InChIKeyYXTWZOBHVLCWNC-VOTSOKGWSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 53.02
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'}

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Related Compounds

4-oxo-4-(2,2,3,3-tetrafluoro-4-methylpentoxy)but-2-enoic acid
CID 154119154
4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid
CID 54510502
4-[[4-(3-carboxyprop-2-enoyloxymethyl)cyclohexyl]methoxy]-4-oxobut-2-enoic acid
CID 91371568
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
bis(2-cyclohexyl-1,1,1,3,3,3-hexafluoropropan-2-yl) (E)-but-2-enedioate
CID 88614845
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
4-(1-cyclohexyl-2,2,3,3,4,4,5,5-octafluoropentoxy)-4-oxobut-2-enoic acid
CID 54372941
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid
CID 90945500
(E)-4-(1-tert-butylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 19864028
(Z)-4-[2-cyclohexylpropan-2-yl-di(propan-2-yl)silyl]oxy-4-oxobut-2-enoic acid
CID 141231511
(Z)-4-(2-fluoroethoxy)-4-oxobut-2-enoic acid
CID 87627186

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid (CID 88614855) is (E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)OCC(F)(F)C(F)(F)C1CCCCC1.
What is the InChIKey of (E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid?
The InChIKey is YXTWZOBHVLCWNC-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H16F4O4/c14-12(15,8-21-11(20)7-6-10(18)19)13(16,17)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,18,19)/b7-6+.
What are the key properties of (E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid?
(E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid has a molecular weight of 312.26 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-cyclohexyl-2,2,3,3-tetrafluoropropoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 88614855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).