[3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate

C16H21F5O4 — CID 87164217

IUPAC[3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate
SMILESC=C(CC1CCCCC1)C(=O)OCCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H21F5O4/c1-11(9-12-5-3-2-4-6-12)14(23)24-8-7-13(22)25-10-15(17,18)16(19,20)21/h12H,1-10H2
InChIKeyHPYZNWWDQOABNX-UHFFFAOYSA-N
MW372.33 g/mol
LogP4.19
Rot. Bonds8

About [3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate

[3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate (PubChem CID 87164217) has the molecular formula C16H21F5O4 and a molecular weight of 372.33 g/mol. Its IUPAC name is [3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate
PubChem CID87164217
Molecular FormulaC16H21F5O4
Molecular Weight372.33 g/mol
Exact Mass372.14
IUPAC Name[3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate
SMILESC=C(CC1CCCCC1)C(=O)OCCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H21F5O4/c1-11(9-12-5-3-2-4-6-12)14(23)24-8-7-13(22)25-10-15(17,18)16(19,20)21/h12H,1-10H2
InChIKeyHPYZNWWDQOABNX-UHFFFAOYSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 54.19
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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Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate?
The IUPAC name of [3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate (CID 87164217) is [3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate.
What is the SMILES notation for [3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate?
The canonical SMILES for [3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate is C=C(CC1CCCCC1)C(=O)OCCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of [3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate?
The InChIKey is HPYZNWWDQOABNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5O4/c1-11(9-12-5-3-2-4-6-12)14(23)24-8-7-13(22)25-10-15(17,18)16(19,20)21/h12H,1-10H2.
What are the key properties of [3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate?
[3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate has a molecular weight of 372.33 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate is sourced from PubChem (CID 87164217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).