butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate

C20H25F3O4 — CID 67725211

IUPACbutyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)F.C=CC(=O)OCCCC.C=Cc1ccccc1
InChIInChI=1S/C8H8.C7H12O2.C5H5F3O2/c1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-2-4(9)10-3-5(6,7)8/h2-7H,1H2;4H,2-3,5-6H2,1H3;2H,1,3H2
InChIKeyZRUCLWHBOPGXQT-UHFFFAOYSA-N
MW386.41 g/mol
LogP5.12
Rot. Bonds7

About butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate

butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate (PubChem CID 67725211) has the molecular formula C20H25F3O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate
PubChem CID67725211
Molecular FormulaC20H25F3O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Namebutyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)F.C=CC(=O)OCCCC.C=Cc1ccccc1
InChIInChI=1S/C8H8.C7H12O2.C5H5F3O2/c1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-2-4(9)10-3-5(6,7)8/h2-7H,1H2;4H,2-3,5-6H2,1H3;2H,1,3H2
InChIKeyZRUCLWHBOPGXQT-UHFFFAOYSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035
styrene;tridecyl prop-2-enoate
CID 70120047
dibutyl but-2-enedioate;styrene
CID 70528436
butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene
CID 122130554
2-hydroxyethyl prop-2-enoate;styrene;2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 174793037
butyl prop-2-enoate;hex-2-enedioic acid;styrene
CID 159185710
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864
butyl prop-2-enoate;1,2-xylene
CID 70409011

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate?
The IUPAC name of butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate (CID 67725211) is butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate.
What is the SMILES notation for butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate?
The canonical SMILES for butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate is C=CC(=O)OCC(F)(F)F.C=CC(=O)OCCCC.C=Cc1ccccc1.
What is the InChIKey of butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate?
The InChIKey is ZRUCLWHBOPGXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C7H12O2.C5H5F3O2/c1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-2-4(9)10-3-5(6,7)8/h2-7H,1H2;4H,2-3,5-6H2,1H3;2H,1,3H2.
What are the key properties of butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate?
butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate has a molecular weight of 386.41 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate is sourced from PubChem (CID 67725211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).