ethenyl 2-phenylbutanoate

C12H14O2 — CID 10932238

IUPACethenyl 2-phenylbutanoate
SMILESC=COC(=O)C(CC)c1ccccc1
InChIInChI=1S/C12H14O2/c1-3-11(12(13)14-4-2)10-8-6-5-7-9-10/h4-9,11H,2-3H2,1H3
InChIKeyDEKMOEUIDLNJII-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.87
Rot. Bonds4

About ethenyl 2-phenylbutanoate

ethenyl 2-phenylbutanoate (PubChem CID 10932238) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is ethenyl 2-phenylbutanoate.

Molecular Properties

Compound Nameethenyl 2-phenylbutanoate
PubChem CID10932238
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Nameethenyl 2-phenylbutanoate
SMILESC=COC(=O)C(CC)c1ccccc1
InChIInChI=1S/C12H14O2/c1-3-11(12(13)14-4-2)10-8-6-5-7-9-10/h4-9,11H,2-3H2,1H3
InChIKeyDEKMOEUIDLNJII-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethenyl 3-hydroxy-2-phenylpropanoate
CID 168863164
ethenyl 2-phenylpropanoate
CID 11116578
amino 2-phenylbutanoate
CID 21430295
aminomethyl 2-phenylbutanoate
CID 175260963
ethyl 2-phenylbutanoate;sulfane
CID 174662373
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
carbonochloridoyl 2-phenylbutanoate
CID 88710388
(2R)-2-phenylbutanamide
CID 139147476
nitro 2-phenylbutanoate
CID 69413805
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
2-methylbutyl 2-phenylbutanoate
CID 129279414

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-phenylbutanoate?
The IUPAC name of ethenyl 2-phenylbutanoate (CID 10932238) is ethenyl 2-phenylbutanoate.
What is the SMILES notation for ethenyl 2-phenylbutanoate?
The canonical SMILES for ethenyl 2-phenylbutanoate is C=COC(=O)C(CC)c1ccccc1.
What is the InChIKey of ethenyl 2-phenylbutanoate?
The InChIKey is DEKMOEUIDLNJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-11(12(13)14-4-2)10-8-6-5-7-9-10/h4-9,11H,2-3H2,1H3.
What are the key properties of ethenyl 2-phenylbutanoate?
ethenyl 2-phenylbutanoate has a molecular weight of 190.24 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-phenylbutanoate is sourced from PubChem (CID 10932238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).